13-tetracosanoyloxyhexadecanoic acid

C40H78O4 — CID 133051623

IUPAC13-tetracosanoyloxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C40H78O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-37-40(43)44-38(34-4-2)35-31-28-25-22-21-23-26-29-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42)
InChIKeyYCXCDYQUAHJAGT-UHFFFAOYSA-N
MW623.06 g/mol
LogP13.68
Rot. Bonds37

About 13-tetracosanoyloxyhexadecanoic acid

13-tetracosanoyloxyhexadecanoic acid (PubChem CID 133051623) has the molecular formula C40H78O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 13-tetracosanoyloxyhexadecanoic acid.

Molecular Properties

Compound Name13-tetracosanoyloxyhexadecanoic acid
PubChem CID133051623
Molecular FormulaC40H78O4
Molecular Weight623.06 g/mol
Exact Mass622.59
IUPAC Name13-tetracosanoyloxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C40H78O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-37-40(43)44-38(34-4-2)35-31-28-25-22-21-23-26-29-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42)
InChIKeyYCXCDYQUAHJAGT-UHFFFAOYSA-N
XLogP13.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 513.68
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

21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406
7-hexadecanoyloxydecanoic acid
CID 138202190
11-tetradecanoyloxytetradecanoic acid
CID 133048364
14-heptadecanoyloxyheptadecanoic acid
CID 133049107
5-pentadecanoyloxyoctanoic acid
CID 138222563
7-heptadecanoyloxytridecanoic acid
CID 138133649
7-pentadecanoyloxydodecanoic acid
CID 138199072
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396
8-nonanoyloxyhexadecanoic acid
CID 138213155
9-heptanoyloxypentacosanoic acid
CID 138191859

Frequently Asked Questions

What is the IUPAC name of 13-tetracosanoyloxyhexadecanoic acid?
The IUPAC name of 13-tetracosanoyloxyhexadecanoic acid (CID 133051623) is 13-tetracosanoyloxyhexadecanoic acid.
What is the SMILES notation for 13-tetracosanoyloxyhexadecanoic acid?
The canonical SMILES for 13-tetracosanoyloxyhexadecanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-tetracosanoyloxyhexadecanoic acid?
The InChIKey is YCXCDYQUAHJAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-37-40(43)44-38(34-4-2)35-31-28-25-22-21-23-26-29-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42).
What are the key properties of 13-tetracosanoyloxyhexadecanoic acid?
13-tetracosanoyloxyhexadecanoic acid has a molecular weight of 623.06 g/mol, XLogP of 13.68, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tetracosanoyloxyhexadecanoic acid is sourced from PubChem (CID 133051623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).