5-pentadecanoyloxyoctanoic acid

C23H44O4 — CID 138222563

IUPAC5-pentadecanoyloxyoctanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23(26)27-21(17-4-2)18-16-19-22(24)25/h21H,3-20H2,1-2H3,(H,24,25)
InChIKeyNTQSELHKCSRUNH-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.04
Rot. Bonds20

About 5-pentadecanoyloxyoctanoic acid

5-pentadecanoyloxyoctanoic acid (PubChem CID 138222563) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 5-pentadecanoyloxyoctanoic acid.

Molecular Properties

Compound Name5-pentadecanoyloxyoctanoic acid
PubChem CID138222563
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name5-pentadecanoyloxyoctanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23(26)27-21(17-4-2)18-16-19-22(24)25/h21H,3-20H2,1-2H3,(H,24,25)
InChIKeyNTQSELHKCSRUNH-UHFFFAOYSA-N
XLogP7.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.04
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
13-tetracosanoyloxyhexadecanoic acid
CID 133051623
14-heptadecanoyloxyheptadecanoic acid
CID 133049107
(5S)-5-hexadecanoyloxyoctadecanoic acid
CID 124641662
5-tetradecanoyloxyicosanoic acid
CID 133048412
5-octadecanoyloxyhexadecanoic acid
CID 126457344
5-tetradecanoyloxypentadecanoic acid
CID 133048370
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404

Frequently Asked Questions

What is the IUPAC name of 5-pentadecanoyloxyoctanoic acid?
The IUPAC name of 5-pentadecanoyloxyoctanoic acid (CID 138222563) is 5-pentadecanoyloxyoctanoic acid.
What is the SMILES notation for 5-pentadecanoyloxyoctanoic acid?
The canonical SMILES for 5-pentadecanoyloxyoctanoic acid is CCCCCCCCCCCCCCC(=O)OC(CCC)CCCC(=O)O.
What is the InChIKey of 5-pentadecanoyloxyoctanoic acid?
The InChIKey is NTQSELHKCSRUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23(26)27-21(17-4-2)18-16-19-22(24)25/h21H,3-20H2,1-2H3,(H,24,25).
What are the key properties of 5-pentadecanoyloxyoctanoic acid?
5-pentadecanoyloxyoctanoic acid has a molecular weight of 384.60 g/mol, XLogP of 7.04, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentadecanoyloxyoctanoic acid is sourced from PubChem (CID 138222563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).