(5S)-5-hexadecanoyloxyoctadecanoic acid

C34H66O4 — CID 124641662

IUPAC(5S)-5-hexadecanoyloxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/t32-/m0/s1
InChIKeyQBGKCWKQYJQHJX-YTTGMZPUSA-N
MW538.90 g/mol
LogP11.34
Rot. Bonds31

About (5S)-5-hexadecanoyloxyoctadecanoic acid

(5S)-5-hexadecanoyloxyoctadecanoic acid (PubChem CID 124641662) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is (5S)-5-hexadecanoyloxyoctadecanoic acid.

Molecular Properties

Compound Name(5S)-5-hexadecanoyloxyoctadecanoic acid
PubChem CID124641662
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name(5S)-5-hexadecanoyloxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/t32-/m0/s1
InChIKeyQBGKCWKQYJQHJX-YTTGMZPUSA-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
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
11-tetracosanoyloxytetracosanoic acid
CID 133051703
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hexadecanoyloxyoctadecanoic acid?
The IUPAC name of (5S)-5-hexadecanoyloxyoctadecanoic acid (CID 124641662) is (5S)-5-hexadecanoyloxyoctadecanoic acid.
What is the SMILES notation for (5S)-5-hexadecanoyloxyoctadecanoic acid?
The canonical SMILES for (5S)-5-hexadecanoyloxyoctadecanoic acid is CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of (5S)-5-hexadecanoyloxyoctadecanoic acid?
The InChIKey is QBGKCWKQYJQHJX-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/t32-/m0/s1.
What are the key properties of (5S)-5-hexadecanoyloxyoctadecanoic acid?
(5S)-5-hexadecanoyloxyoctadecanoic 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 (5S)-5-hexadecanoyloxyoctadecanoic acid is sourced from PubChem (CID 124641662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).