2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one

C24H40O2 — CID 141148045

IUPAC2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one
SMILESCCCCCCC(C(=O)c1ccccc1)C(CCCCC)CCC(C)O
InChIInChI=1S/C24H40O2/c1-4-6-8-13-17-23(24(26)22-15-11-9-12-16-22)21(14-10-7-5-2)19-18-20(3)25/h9,11-12,15-16,20-21,23,25H,4-8,10,13-14,17-19H2,1-3H3
InChIKeyJCILLWOXUQOVRG-UHFFFAOYSA-N
MW360.58 g/mol
LogP6.81
Rot. Bonds15

About 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one

2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one (PubChem CID 141148045) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one.

Molecular Properties

Compound Name2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one
PubChem CID141148045
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one
SMILESCCCCCCC(C(=O)c1ccccc1)C(CCCCC)CCC(C)O
InChIInChI=1S/C24H40O2/c1-4-6-8-13-17-23(24(26)22-15-11-9-12-16-22)21(14-10-7-5-2)19-18-20(3)25/h9,11-12,15-16,20-21,23,25H,4-8,10,13-14,17-19H2,1-3H3
InChIKeyJCILLWOXUQOVRG-UHFFFAOYSA-N
XLogP6.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
2-(1-oxo-1-phenylpropan-2-yl)dodecanamide
CID 67128608
2-pentyl-1-phenylheptan-1-one
CID 67882345
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
benzoic acid;2-octan-3-yloctadecaneperoxoic acid
CID 87883137
2-benzoyldodecanamide
CID 87280750
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-octadecan-7-ylhexadecanoic acid
CID 57023250

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one?
The IUPAC name of 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one (CID 141148045) is 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one.
What is the SMILES notation for 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one?
The canonical SMILES for 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one is CCCCCCC(C(=O)c1ccccc1)C(CCCCC)CCC(C)O.
What is the InChIKey of 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one?
The InChIKey is JCILLWOXUQOVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-4-6-8-13-17-23(24(26)22-15-11-9-12-16-22)21(14-10-7-5-2)19-18-20(3)25/h9,11-12,15-16,20-21,23,25H,4-8,10,13-14,17-19H2,1-3H3.
What are the key properties of 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one?
2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one has a molecular weight of 360.58 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-(3-hydroxybutyl)-1-phenyloctan-1-one is sourced from PubChem (CID 141148045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).