1-[3-(2-methylpropyl)phenyl]hexan-1-one

C16H24O — CID 115812383

IUPAC1-[3-(2-methylpropyl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1cccc(CC(C)C)c1
InChIInChI=1S/C16H24O/c1-4-5-6-10-16(17)15-9-7-8-14(12-15)11-13(2)3/h7-9,12-13H,4-6,10-11H2,1-3H3
InChIKeyGNHSHOFTGKENDW-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.65
Rot. Bonds7

About 1-[3-(2-methylpropyl)phenyl]hexan-1-one

1-[3-(2-methylpropyl)phenyl]hexan-1-one (PubChem CID 115812383) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)phenyl]hexan-1-one
PubChem CID115812383
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-[3-(2-methylpropyl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1cccc(CC(C)C)c1
InChIInChI=1S/C16H24O/c1-4-5-6-10-16(17)15-9-7-8-14(12-15)11-13(2)3/h7-9,12-13H,4-6,10-11H2,1-3H3
InChIKeyGNHSHOFTGKENDW-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylphenyl)octan-1-one
CID 115788827
1-(3-propylphenyl)heptan-1-one
CID 115812204
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
3-methoxy-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 116543141
4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one
CID 116583003
1-(3-acetylphenyl)nonan-1-one
CID 159969230
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
CID 115812316
3-(2-methylpropyl)benzamide
CID 23130390
1-(3-aminophenyl)decan-1-one
CID 116548502
1-(3-aminophenyl)undecan-1-one
CID 116548557
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)phenyl]hexan-1-one?
The IUPAC name of 1-[3-(2-methylpropyl)phenyl]hexan-1-one (CID 115812383) is 1-[3-(2-methylpropyl)phenyl]hexan-1-one.
What is the SMILES notation for 1-[3-(2-methylpropyl)phenyl]hexan-1-one?
The canonical SMILES for 1-[3-(2-methylpropyl)phenyl]hexan-1-one is CCCCCC(=O)c1cccc(CC(C)C)c1.
What is the InChIKey of 1-[3-(2-methylpropyl)phenyl]hexan-1-one?
The InChIKey is GNHSHOFTGKENDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-4-5-6-10-16(17)15-9-7-8-14(12-15)11-13(2)3/h7-9,12-13H,4-6,10-11H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropyl)phenyl]hexan-1-one?
1-[3-(2-methylpropyl)phenyl]hexan-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)phenyl]hexan-1-one is sourced from PubChem (CID 115812383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).