9-pentadecanoyloxynonadecanoic acid

C34H66O4 — CID 138160959

IUPAC9-pentadecanoyloxynonadecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-12-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyGKDLXVXYCVXOIW-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.34
Rot. Bonds31

About 9-pentadecanoyloxynonadecanoic acid

9-pentadecanoyloxynonadecanoic acid (PubChem CID 138160959) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 9-pentadecanoyloxynonadecanoic acid.

Molecular Properties

Compound Name9-pentadecanoyloxynonadecanoic acid
PubChem CID138160959
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name9-pentadecanoyloxynonadecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-12-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyGKDLXVXYCVXOIW-UHFFFAOYSA-N
XLogP11.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.34
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-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
9-hexadecanoyloxydocosanoic acid
CID 133048909

Frequently Asked Questions

What is the IUPAC name of 9-pentadecanoyloxynonadecanoic acid?
The IUPAC name of 9-pentadecanoyloxynonadecanoic acid (CID 138160959) is 9-pentadecanoyloxynonadecanoic acid.
What is the SMILES notation for 9-pentadecanoyloxynonadecanoic acid?
The canonical SMILES for 9-pentadecanoyloxynonadecanoic acid is CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-pentadecanoyloxynonadecanoic acid?
The InChIKey is GKDLXVXYCVXOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-12-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36).
What are the key properties of 9-pentadecanoyloxynonadecanoic acid?
9-pentadecanoyloxynonadecanoic acid has a molecular weight of 538.90 g/mol, XLogP of 11.34, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentadecanoyloxynonadecanoic acid is sourced from PubChem (CID 138160959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).