13-benzoyloxy-12-hydroxyoctadecanoic acid

C25H40O5 — CID 139317358

IUPAC13-benzoyloxy-12-hydroxyoctadecanoic acid
SMILESCCCCCC(OC(=O)c1ccccc1)C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C25H40O5/c1-2-3-11-19-23(30-25(29)21-16-12-10-13-17-21)22(26)18-14-8-6-4-5-7-9-15-20-24(27)28/h10,12-13,16-17,22-23,26H,2-9,11,14-15,18-20H2,1H3,(H,27,28)
InChIKeyXNGDLOOHMLIWQC-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.14
Rot. Bonds18

About 13-benzoyloxy-12-hydroxyoctadecanoic acid

13-benzoyloxy-12-hydroxyoctadecanoic acid (PubChem CID 139317358) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 13-benzoyloxy-12-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name13-benzoyloxy-12-hydroxyoctadecanoic acid
PubChem CID139317358
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name13-benzoyloxy-12-hydroxyoctadecanoic acid
SMILESCCCCCC(OC(=O)c1ccccc1)C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C25H40O5/c1-2-3-11-19-23(30-25(29)21-16-12-10-13-17-21)22(26)18-14-8-6-4-5-7-9-15-20-24(27)28/h10,12-13,16-17,22-23,26H,2-9,11,14-15,18-20H2,1H3,(H,27,28)
InChIKeyXNGDLOOHMLIWQC-UHFFFAOYSA-N
XLogP6.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
1-hydroxydecyl benzoate
CID 54112556
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
butan-2-yl 4-hydroxybenzoate;octadecanoic acid
CID 160512702
decan-4-yl benzoate
CID 13141769
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756

Frequently Asked Questions

What is the IUPAC name of 13-benzoyloxy-12-hydroxyoctadecanoic acid?
The IUPAC name of 13-benzoyloxy-12-hydroxyoctadecanoic acid (CID 139317358) is 13-benzoyloxy-12-hydroxyoctadecanoic acid.
What is the SMILES notation for 13-benzoyloxy-12-hydroxyoctadecanoic acid?
The canonical SMILES for 13-benzoyloxy-12-hydroxyoctadecanoic acid is CCCCCC(OC(=O)c1ccccc1)C(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 13-benzoyloxy-12-hydroxyoctadecanoic acid?
The InChIKey is XNGDLOOHMLIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-2-3-11-19-23(30-25(29)21-16-12-10-13-17-21)22(26)18-14-8-6-4-5-7-9-15-20-24(27)28/h10,12-13,16-17,22-23,26H,2-9,11,14-15,18-20H2,1H3,(H,27,28).
What are the key properties of 13-benzoyloxy-12-hydroxyoctadecanoic acid?
13-benzoyloxy-12-hydroxyoctadecanoic acid has a molecular weight of 420.59 g/mol, XLogP of 6.14, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzoyloxy-12-hydroxyoctadecanoic acid is sourced from PubChem (CID 139317358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).