3-octadecanoyloxypentanoic acid

C23H44O4 — CID 138205096

IUPAC3-octadecanoyloxypentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)CC(=O)O
InChIInChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21(4-2)20-22(24)25/h21H,3-20H2,1-2H3,(H,24,25)
InChIKeyLRFYXEIAUFYJFL-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.04
Rot. Bonds20

About 3-octadecanoyloxypentanoic acid

3-octadecanoyloxypentanoic acid (PubChem CID 138205096) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 3-octadecanoyloxypentanoic acid.

Molecular Properties

Compound Name3-octadecanoyloxypentanoic acid
PubChem CID138205096
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name3-octadecanoyloxypentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)CC(=O)O
InChIInChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21(4-2)20-22(24)25/h21H,3-20H2,1-2H3,(H,24,25)
InChIKeyLRFYXEIAUFYJFL-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

3-heptacosanoyloxypentanoic acid
CID 138218123
3-[(Z)-icos-11-enoyl]oxypentanoic acid
CID 138165140
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-dodecanoyloxyhexanoic acid
CID 171117373
3-nonanoyloxydodecanoic acid
CID 171117444
3-heptadecanoyloxyhexanoic acid
CID 171117383
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344

Frequently Asked Questions

What is the IUPAC name of 3-octadecanoyloxypentanoic acid?
The IUPAC name of 3-octadecanoyloxypentanoic acid (CID 138205096) is 3-octadecanoyloxypentanoic acid.
What is the SMILES notation for 3-octadecanoyloxypentanoic acid?
The canonical SMILES for 3-octadecanoyloxypentanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(CC)CC(=O)O.
What is the InChIKey of 3-octadecanoyloxypentanoic acid?
The InChIKey is LRFYXEIAUFYJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21(4-2)20-22(24)25/h21H,3-20H2,1-2H3,(H,24,25).
What are the key properties of 3-octadecanoyloxypentanoic acid?
3-octadecanoyloxypentanoic 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 3-octadecanoyloxypentanoic acid is sourced from PubChem (CID 138205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).