3-heptadecanoyloxyhexanoic acid

C23H44O4 — CID 171117383

IUPAC3-heptadecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(26)27-21(18-4-2)20-22(24)25/h21H,3-20H2,1-2H3,(H,24,25)
InChIKeyVNRFMLOCPKGTBO-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.04
Rot. Bonds20

About 3-heptadecanoyloxyhexanoic acid

3-heptadecanoyloxyhexanoic acid (PubChem CID 171117383) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 3-heptadecanoyloxyhexanoic acid.

Molecular Properties

Compound Name3-heptadecanoyloxyhexanoic acid
PubChem CID171117383
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name3-heptadecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(26)27-21(18-4-2)20-22(24)25/h21H,3-20H2,1-2H3,(H,24,25)
InChIKeyVNRFMLOCPKGTBO-UHFFFAOYSA-N
XLogP7.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-heptadecanoyloxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-dodecanoyloxyhexanoic acid
CID 171117373
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-[(Z)-tricos-14-enoyl]oxyhexanoic acid
CID 171117403
3-octadecanoyloxypentanoic acid
CID 138205096
3-heptacosanoyloxypentanoic acid
CID 138218123
3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid
CID 171117390
21-tetracosanoyloxytetracosanoic acid
CID 133051713

Frequently Asked Questions

What is the IUPAC name of 3-heptadecanoyloxyhexanoic acid?
The IUPAC name of 3-heptadecanoyloxyhexanoic acid (CID 171117383) is 3-heptadecanoyloxyhexanoic acid.
What is the SMILES notation for 3-heptadecanoyloxyhexanoic acid?
The canonical SMILES for 3-heptadecanoyloxyhexanoic acid is CCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O.
What is the InChIKey of 3-heptadecanoyloxyhexanoic acid?
The InChIKey is VNRFMLOCPKGTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(26)27-21(18-4-2)20-22(24)25/h21H,3-20H2,1-2H3,(H,24,25).
What are the key properties of 3-heptadecanoyloxyhexanoic acid?
3-heptadecanoyloxyhexanoic acid has a molecular weight of 384.60 g/mol, XLogP of 7.04, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecanoyloxyhexanoic acid is sourced from PubChem (CID 171117383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).