4-hexadecanoyloxyheptadecanoic acid

C33H64O4 — CID 133048871

IUPAC4-hexadecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)37-31(29-30-32(34)35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,34,35)
InChIKeyFECJCJJREIMBKP-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.95
Rot. Bonds30

About 4-hexadecanoyloxyheptadecanoic acid

4-hexadecanoyloxyheptadecanoic acid (PubChem CID 133048871) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is 4-hexadecanoyloxyheptadecanoic acid.

Molecular Properties

Compound Name4-hexadecanoyloxyheptadecanoic acid
PubChem CID133048871
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name4-hexadecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)37-31(29-30-32(34)35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,34,35)
InChIKeyFECJCJJREIMBKP-UHFFFAOYSA-N
XLogP10.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.95
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

4-tetracosanoyloxyicosanoic acid
CID 133051659
4-tetradecanoyloxydocosanoic acid
CID 133048429
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396
8-nonanoyloxyhexadecanoic acid
CID 138213155
9-heptanoyloxypentacosanoic acid
CID 138191859
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

Frequently Asked Questions

What is the IUPAC name of 4-hexadecanoyloxyheptadecanoic acid?
The IUPAC name of 4-hexadecanoyloxyheptadecanoic acid (CID 133048871) is 4-hexadecanoyloxyheptadecanoic acid.
What is the SMILES notation for 4-hexadecanoyloxyheptadecanoic acid?
The canonical SMILES for 4-hexadecanoyloxyheptadecanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-hexadecanoyloxyheptadecanoic acid?
The InChIKey is FECJCJJREIMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)37-31(29-30-32(34)35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,34,35).
What are the key properties of 4-hexadecanoyloxyheptadecanoic acid?
4-hexadecanoyloxyheptadecanoic acid has a molecular weight of 524.87 g/mol, XLogP of 10.95, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecanoyloxyheptadecanoic acid is sourced from PubChem (CID 133048871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).