3-nonanoyloxydodecanoic acid

C21H40O4 — CID 171117444

IUPAC3-nonanoyloxydodecanoic acid
SMILESCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-9-11-12-14-16-19(18-20(22)23)25-21(24)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyTXPAWKSHHZSVLU-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.26
Rot. Bonds18

About 3-nonanoyloxydodecanoic acid

3-nonanoyloxydodecanoic acid (PubChem CID 171117444) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 3-nonanoyloxydodecanoic acid.

Molecular Properties

Compound Name3-nonanoyloxydodecanoic acid
PubChem CID171117444
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name3-nonanoyloxydodecanoic acid
SMILESCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-9-11-12-14-16-19(18-20(22)23)25-21(24)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyTXPAWKSHHZSVLU-UHFFFAOYSA-N
XLogP6.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-nonanoyloxydodecanoic 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-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-dodecanoyloxyhexanoic acid
CID 171117373
3-heptadecanoyloxyhexanoic acid
CID 171117383
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732

Frequently Asked Questions

What is the IUPAC name of 3-nonanoyloxydodecanoic acid?
The IUPAC name of 3-nonanoyloxydodecanoic acid (CID 171117444) is 3-nonanoyloxydodecanoic acid.
What is the SMILES notation for 3-nonanoyloxydodecanoic acid?
The canonical SMILES for 3-nonanoyloxydodecanoic acid is CCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC.
What is the InChIKey of 3-nonanoyloxydodecanoic acid?
The InChIKey is TXPAWKSHHZSVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-7-9-11-12-14-16-19(18-20(22)23)25-21(24)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,22,23).
What are the key properties of 3-nonanoyloxydodecanoic acid?
3-nonanoyloxydodecanoic acid has a molecular weight of 356.55 g/mol, XLogP of 6.26, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonanoyloxydodecanoic acid is sourced from PubChem (CID 171117444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).