5-tetradecanoyloxyicosanoic acid

C34H66O4 — CID 133048412

IUPAC5-tetradecanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-32(29-27-30-33(35)36)38-34(37)31-26-24-22-20-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyZDVZIXVMWOHUSL-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.34
Rot. Bonds31

About 5-tetradecanoyloxyicosanoic acid

5-tetradecanoyloxyicosanoic acid (PubChem CID 133048412) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 5-tetradecanoyloxyicosanoic acid.

Molecular Properties

Compound Name5-tetradecanoyloxyicosanoic acid
PubChem CID133048412
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name5-tetradecanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-32(29-27-30-33(35)36)38-34(37)31-26-24-22-20-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyZDVZIXVMWOHUSL-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

5-octadecanoyloxyhexadecanoic acid
CID 126457344
(5S)-5-hexadecanoyloxyoctadecanoic acid
CID 124641662
5-tetradecanoyloxypentadecanoic acid
CID 133048370
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404
10-pentadecanoyloxytetracosanoic acid
CID 133048699
7-tetradecanoyloxytridecanoic acid
CID 138283665
6-icosanoyloxyheptadecanoic acid
CID 133049945
9-henicosanoyloxytricosanoic acid
CID 138118110
11-tetracosanoyloxytetracosanoic acid
CID 133051703
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014

Frequently Asked Questions

What is the IUPAC name of 5-tetradecanoyloxyicosanoic acid?
The IUPAC name of 5-tetradecanoyloxyicosanoic acid (CID 133048412) is 5-tetradecanoyloxyicosanoic acid.
What is the SMILES notation for 5-tetradecanoyloxyicosanoic acid?
The canonical SMILES for 5-tetradecanoyloxyicosanoic acid is CCCCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 5-tetradecanoyloxyicosanoic acid?
The InChIKey is ZDVZIXVMWOHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-32(29-27-30-33(35)36)38-34(37)31-26-24-22-20-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36).
What are the key properties of 5-tetradecanoyloxyicosanoic acid?
5-tetradecanoyloxyicosanoic 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 5-tetradecanoyloxyicosanoic acid is sourced from PubChem (CID 133048412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).