3-hydroxy-1-phenyloctadecan-1-one

C24H40O2 — CID 131751845

IUPAC3-hydroxy-1-phenyloctadecan-1-one
SMILESCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3
InChIKeyAESWPUVMLJHDRW-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.10
Rot. Bonds17

About 3-hydroxy-1-phenyloctadecan-1-one

3-hydroxy-1-phenyloctadecan-1-one (PubChem CID 131751845) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 3-hydroxy-1-phenyloctadecan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-phenyloctadecan-1-one
PubChem CID131751845
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name3-hydroxy-1-phenyloctadecan-1-one
SMILESCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3
InChIKeyAESWPUVMLJHDRW-UHFFFAOYSA-N
XLogP7.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-phenyloctadecan-1-one?
The IUPAC name of 3-hydroxy-1-phenyloctadecan-1-one (CID 131751845) is 3-hydroxy-1-phenyloctadecan-1-one.
What is the SMILES notation for 3-hydroxy-1-phenyloctadecan-1-one?
The canonical SMILES for 3-hydroxy-1-phenyloctadecan-1-one is CCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-1-phenyloctadecan-1-one?
The InChIKey is AESWPUVMLJHDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3.
What are the key properties of 3-hydroxy-1-phenyloctadecan-1-one?
3-hydroxy-1-phenyloctadecan-1-one has a molecular weight of 360.58 g/mol, XLogP of 7.10, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-phenyloctadecan-1-one is sourced from PubChem (CID 131751845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).