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Molecule
Heptadecanedioic Acid
CAS: 2424-90-0 · C17H32O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2424-90-0
- Molecular Formula
- C17H32O4
- Molecular Mass
- 300.44 g/mol
Identifiers
CAS Registry Number
2424-90-0
SMILES
O=C(O)CCCCCCCCCCCCCCCC(=O)O
InChI Key
QCNWZROVPSVEJA-UHFFFAOYSA-N
InChI
InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
Names and Synonyms
- Heptadecanedioic Acid Synonym
- Heptadecanedioic acid Synonym
- 1,15-Pentadecanedicarboxylic acid Synonym
- 1,17-Heptadecanedioic acid Synonym
- Pentadecanedicarboxylic acid Synonym
- ω-Carboxypalmitic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.4389999999999 g/mol | RDKit | |
| 300.439 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QCNWZROVPSVEJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | Heptadecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 5.007100000000005 | RDKit |
| 5.0071 | RDKit | |
| 5.12 | chempirical lib | |
| Molar Refractivity | 84.52660000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8824 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 300.230059504 g/mol | RDKit |
| Boiling Point | 170-190 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 300.44 g/mol. Edit any field — others recompute live.
