1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one

C25H32O2 — CID 175136578

IUPAC1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one
SMILESCCCCCCc1c(CC)ccc(C(=O)c2ccccc2)c1C(=O)CCC
InChIInChI=1S/C25H32O2/c1-4-7-8-12-16-21-19(6-3)17-18-22(24(21)23(26)13-5-2)25(27)20-14-10-9-11-15-20/h9-11,14-15,17-18H,4-8,12-13,16H2,1-3H3
InChIKeyOYRQWHUUZHPXPR-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.59
Rot. Bonds11

About 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one

1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one (PubChem CID 175136578) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one
PubChem CID175136578
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one
SMILESCCCCCCc1c(CC)ccc(C(=O)c2ccccc2)c1C(=O)CCC
InChIInChI=1S/C25H32O2/c1-4-7-8-12-16-21-19(6-3)17-18-22(24(21)23(26)13-5-2)25(27)20-14-10-9-11-15-20/h9-11,14-15,17-18H,4-8,12-13,16H2,1-3H3
InChIKeyOYRQWHUUZHPXPR-UHFFFAOYSA-N
XLogP6.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744
4-ethyl-3-pentadecylphthalic acid
CID 69473605
phenyl-(2-tridecylphenyl)methanone
CID 159151783
(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
CID 90306880
(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
CID 174471855
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965
4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586585
3-nonyl-4-octylphthalic acid
CID 54095595
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
1-(2-benzoylphenyl)hexan-1-one
CID 158745155
(2-butyl-3,4,5,6-tetraethylphenyl)-phenylmethanone
CID 15370927
1-(2-octadecylphenyl)butan-1-one
CID 174561443

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one?
The IUPAC name of 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one (CID 175136578) is 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one.
What is the SMILES notation for 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one?
The canonical SMILES for 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one is CCCCCCc1c(CC)ccc(C(=O)c2ccccc2)c1C(=O)CCC.
What is the InChIKey of 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one?
The InChIKey is OYRQWHUUZHPXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-4-7-8-12-16-21-19(6-3)17-18-22(24(21)23(26)13-5-2)25(27)20-14-10-9-11-15-20/h9-11,14-15,17-18H,4-8,12-13,16H2,1-3H3.
What are the key properties of 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one?
1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one has a molecular weight of 364.53 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one is sourced from PubChem (CID 175136578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).