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Molecule
Kaurenoic Acid
CAS: 6730-83-2 · C20H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6730-83-2
- Molecular Formula
- C20H30O2
- Molecular Mass
- 302.46 g/mol
Identifiers
CAS Registry Number
6730-83-2
SMILES
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CCC1C3
InChI Key
NIKHGUQULKYIGE-MHHCCDILSA-N
InChI
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19+,20+/m0/s1
Names and Synonyms
- Kaurenoic Acid Synonym
- Kaur-16-en-18-oic acid, (4α)- Synonym
- (4α)-Kaur-16-en-18-oic acid Synonym
- Kaurenoic acid Synonym
- (-)-Kauren-19-oic acid Synonym
- ent-Kaurenoic acid Synonym
- (-)-Kaur-16-en-19-oic acid Synonym
- Kaurenic acid Synonym
- Cunabic acid Synonym
- ent-Kaur-16(17)-en-19-oic acid Synonym
- ent-Kaur-16-en-19-oic acid Synonym
- NSC 339145 Synonym
- Ent-kaur-16-en-19-oic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.46 g/mol | CAS Common Chemistry |
| 302.4580000000001 g/mol | RDKit | |
| 302.458 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kaurenoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NIKHGUQULKYIGE-MHHCCDILSA-N | CAS Common Chemistry |
| Melting Point | 171-172 °C | CAS Common Chemistry |
| Name | Kaurenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.040100000000004 | RDKit |
| 5.0401 | RDKit | |
| Molar Refractivity | 87.44580000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 302.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 302.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30O2.
