1-(3-propylphenyl)heptan-1-one

C16H24O — CID 115812204

IUPAC1-(3-propylphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1cccc(CCC)c1
InChIInChI=1S/C16H24O/c1-3-5-6-7-12-16(17)15-11-8-10-14(13-15)9-4-2/h8,10-11,13H,3-7,9,12H2,1-2H3
InChIKeyHZYVYURSQFUOFS-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.79
Rot. Bonds8

About 1-(3-propylphenyl)heptan-1-one

1-(3-propylphenyl)heptan-1-one (PubChem CID 115812204) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-(3-propylphenyl)heptan-1-one.

Molecular Properties

Compound Name1-(3-propylphenyl)heptan-1-one
PubChem CID115812204
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-(3-propylphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1cccc(CCC)c1
InChIInChI=1S/C16H24O/c1-3-5-6-7-12-16(17)15-11-8-10-14(13-15)9-4-2/h8,10-11,13H,3-7,9,12H2,1-2H3
InChIKeyHZYVYURSQFUOFS-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.79
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-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383
1-(3-acetylphenyl)nonan-1-one
CID 159969230
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(3-aminophenyl)decan-1-one
CID 116548502
1-(3-aminophenyl)undecan-1-one
CID 116548557
2-amino-1-(3-propylphenyl)ethanone
CID 116548428
1-phenylheptadecan-1-one
CID 577626
1-(3-propylphenyl)-3-pyridin-4-ylpropan-1-one
CID 105133909
3-octylbenzoate
CID 140615261
2-(4-methylphenyl)-1-(3-propylphenyl)ethanone
CID 116543168

Frequently Asked Questions

What is the IUPAC name of 1-(3-propylphenyl)heptan-1-one?
The IUPAC name of 1-(3-propylphenyl)heptan-1-one (CID 115812204) is 1-(3-propylphenyl)heptan-1-one.
What is the SMILES notation for 1-(3-propylphenyl)heptan-1-one?
The canonical SMILES for 1-(3-propylphenyl)heptan-1-one is CCCCCCC(=O)c1cccc(CCC)c1.
What is the InChIKey of 1-(3-propylphenyl)heptan-1-one?
The InChIKey is HZYVYURSQFUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-3-5-6-7-12-16(17)15-11-8-10-14(13-15)9-4-2/h8,10-11,13H,3-7,9,12H2,1-2H3.
What are the key properties of 1-(3-propylphenyl)heptan-1-one?
1-(3-propylphenyl)heptan-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propylphenyl)heptan-1-one is sourced from PubChem (CID 115812204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).