5-octadecanoyloxyhexadecanoic acid

C34H66O4 — CID 126457344

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

About 5-octadecanoyloxyhexadecanoic acid

5-octadecanoyloxyhexadecanoic acid (PubChem CID 126457344) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 5-octadecanoyloxyhexadecanoic acid.

Molecular Properties

Compound Name5-octadecanoyloxyhexadecanoic acid
PubChem CID126457344
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name5-octadecanoyloxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyJWJCTGOXQUWCLD-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

(5S)-5-hexadecanoyloxyoctadecanoic acid
CID 124641662
5-tetradecanoyloxyicosanoic acid
CID 133048412
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
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004

Frequently Asked Questions

What is the IUPAC name of 5-octadecanoyloxyhexadecanoic acid?
The IUPAC name of 5-octadecanoyloxyhexadecanoic acid (CID 126457344) is 5-octadecanoyloxyhexadecanoic acid.
What is the SMILES notation for 5-octadecanoyloxyhexadecanoic acid?
The canonical SMILES for 5-octadecanoyloxyhexadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-octadecanoyloxyhexadecanoic acid?
The InChIKey is JWJCTGOXQUWCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36).
What are the key properties of 5-octadecanoyloxyhexadecanoic acid?
5-octadecanoyloxyhexadecanoic 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-octadecanoyloxyhexadecanoic acid is sourced from PubChem (CID 126457344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).