15-octadecanoyloxyheptadecanoic acid

C35H68O4 — CID 133049342

IUPAC15-octadecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H68O4/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35(38)39-33(4-2)30-27-24-21-18-15-14-16-19-22-25-28-31-34(36)37/h33H,3-32H2,1-2H3,(H,36,37)
InChIKeyBHOWIHQPCPQJCK-UHFFFAOYSA-N
MW552.93 g/mol
LogP11.73
Rot. Bonds32

About 15-octadecanoyloxyheptadecanoic acid

15-octadecanoyloxyheptadecanoic acid (PubChem CID 133049342) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is 15-octadecanoyloxyheptadecanoic acid.

Molecular Properties

Compound Name15-octadecanoyloxyheptadecanoic acid
PubChem CID133049342
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Name15-octadecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H68O4/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35(38)39-33(4-2)30-27-24-21-18-15-14-16-19-22-25-28-31-34(36)37/h33H,3-32H2,1-2H3,(H,36,37)
InChIKeyBHOWIHQPCPQJCK-UHFFFAOYSA-N
XLogP11.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 511.73
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

6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
5-icosanoyloxyheptanoic acid
CID 138303172
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404
10-pentadecanoyloxytetracosanoic acid
CID 133048699
6-tetracosanoyloxytetracosanoic acid
CID 133051698
9-heptadecanoyloxytricosanoic acid
CID 138132695
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 15-octadecanoyloxyheptadecanoic acid?
The IUPAC name of 15-octadecanoyloxyheptadecanoic acid (CID 133049342) is 15-octadecanoyloxyheptadecanoic acid.
What is the SMILES notation for 15-octadecanoyloxyheptadecanoic acid?
The canonical SMILES for 15-octadecanoyloxyheptadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 15-octadecanoyloxyheptadecanoic acid?
The InChIKey is BHOWIHQPCPQJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35(38)39-33(4-2)30-27-24-21-18-15-14-16-19-22-25-28-31-34(36)37/h33H,3-32H2,1-2H3,(H,36,37).
What are the key properties of 15-octadecanoyloxyheptadecanoic acid?
15-octadecanoyloxyheptadecanoic acid has a molecular weight of 552.93 g/mol, XLogP of 11.73, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-octadecanoyloxyheptadecanoic acid is sourced from PubChem (CID 133049342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).