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Molecule
2-Hexadecylpropanedioic Acid
CAS: 4371-64-6 · C19H36O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4371-64-6
- Molecular Formula
- C19H36O4
- Molecular Mass
- 328.49 g/mol
Identifiers
CAS Registry Number
4371-64-6
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChI Key
MVDKKZZVTWHVMC-UHFFFAOYSA-N
InChI
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h17H,2-16H2,1H3,(H,20,21)(H,22,23)
Names and Synonyms
- 2-Hexadecylpropanedioic Acid Synonym
- Propanedioic acid, 2-hexadecyl- Synonym
- Malonic acid, hexadecyl- Synonym
- Propanedioic acid, hexadecyl- Synonym
- 2-Hexadecylpropanedioic acid Synonym
- 1,1-Heptadecanedicarboxylic acid Synonym
- Hexadecylmalonic acid Synonym
- 2-Hexadecylmalonic acid Synonym
- NSC 74095 Synonym
- Hexadecyl propanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.49 g/mol | CAS Common Chemistry |
| 328.493 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)O)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h17H,2-16H2,1H3,(H,20,21)(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=MVDKKZZVTWHVMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 2-Hexadecylpropanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 5.643200000000005 | RDKit |
| 5.6432 | RDKit | |
| 5.9 | chempirical lib | |
| Molar Refractivity | 93.69060000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 328.26135963199994 g/mol | RDKit |
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 |
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200 ppm
180
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40
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 328.49 g/mol. Edit any field — others recompute live.
