3-tetradecyloctadecanoic acid

C32H64O2 — CID 18954670

IUPAC3-tetradecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(30-32(33)34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,33,34)
InChIKeyYDAOJIVANVBAPO-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.65
Rot. Bonds29

About 3-tetradecyloctadecanoic acid

3-tetradecyloctadecanoic acid (PubChem CID 18954670) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 3-tetradecyloctadecanoic acid.

Molecular Properties

Compound Name3-tetradecyloctadecanoic acid
PubChem CID18954670
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name3-tetradecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(30-32(33)34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,33,34)
InChIKeyYDAOJIVANVBAPO-UHFFFAOYSA-N
XLogP11.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-heptylpentanedioic acid
CID 14574131
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-ethylhexadecanoic acid
CID 14298660
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
CID 87784731
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethyloctanoic acid;neodymium
CID 174650378
3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87784441
3-(3-acetamidopropyl)undecanoic acid
CID 21259482

Frequently Asked Questions

What is the IUPAC name of 3-tetradecyloctadecanoic acid?
The IUPAC name of 3-tetradecyloctadecanoic acid (CID 18954670) is 3-tetradecyloctadecanoic acid.
What is the SMILES notation for 3-tetradecyloctadecanoic acid?
The canonical SMILES for 3-tetradecyloctadecanoic acid is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-tetradecyloctadecanoic acid?
The InChIKey is YDAOJIVANVBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(30-32(33)34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,33,34).
What are the key properties of 3-tetradecyloctadecanoic acid?
3-tetradecyloctadecanoic acid has a molecular weight of 480.86 g/mol, XLogP of 11.65, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecyloctadecanoic acid is sourced from PubChem (CID 18954670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).