12-tetradecanoyloxyheptadecanoic acid

C31H60O4 — CID 133048404

IUPAC12-tetradecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-7-8-9-10-11-12-17-20-24-28-31(34)35-29(25-21-6-4-2)26-22-18-15-13-14-16-19-23-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33)
InChIKeyJMWUXHFZDHEQGU-UHFFFAOYSA-N
MW496.82 g/mol
LogP10.17
Rot. Bonds28

About 12-tetradecanoyloxyheptadecanoic acid

12-tetradecanoyloxyheptadecanoic acid (PubChem CID 133048404) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 12-tetradecanoyloxyheptadecanoic acid.

Molecular Properties

Compound Name12-tetradecanoyloxyheptadecanoic acid
PubChem CID133048404
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name12-tetradecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-7-8-9-10-11-12-17-20-24-28-31(34)35-29(25-21-6-4-2)26-22-18-15-13-14-16-19-23-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33)
InChIKeyJMWUXHFZDHEQGU-UHFFFAOYSA-N
XLogP10.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 12-tetradecanoyloxyheptadecanoic acid?
The IUPAC name of 12-tetradecanoyloxyheptadecanoic acid (CID 133048404) is 12-tetradecanoyloxyheptadecanoic acid.
What is the SMILES notation for 12-tetradecanoyloxyheptadecanoic acid?
The canonical SMILES for 12-tetradecanoyloxyheptadecanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-tetradecanoyloxyheptadecanoic acid?
The InChIKey is JMWUXHFZDHEQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-7-8-9-10-11-12-17-20-24-28-31(34)35-29(25-21-6-4-2)26-22-18-15-13-14-16-19-23-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33).
What are the key properties of 12-tetradecanoyloxyheptadecanoic acid?
12-tetradecanoyloxyheptadecanoic acid has a molecular weight of 496.82 g/mol, XLogP of 10.17, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tetradecanoyloxyheptadecanoic acid is sourced from PubChem (CID 133048404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).