2-methyl-7-phenylheptan-3-one

C14H20O — CID 13129845

IUPAC2-methyl-7-phenylheptan-3-one
SMILESCC(C)C(=O)CCCCc1ccccc1
InChIInChI=1S/C14H20O/c1-12(2)14(15)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyAJIJVUMAOPUYHQ-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.62
Rot. Bonds6

About 2-methyl-7-phenylheptan-3-one

2-methyl-7-phenylheptan-3-one (PubChem CID 13129845) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 2-methyl-7-phenylheptan-3-one.

Molecular Properties

Compound Name2-methyl-7-phenylheptan-3-one
PubChem CID13129845
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name2-methyl-7-phenylheptan-3-one
SMILESCC(C)C(=O)CCCCc1ccccc1
InChIInChI=1S/C14H20O/c1-12(2)14(15)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyAJIJVUMAOPUYHQ-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.62
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

2-methyl-9-phenylnonan-3-one
CID 58366233
1,9-diphenylnonan-5-one
CID 23467830
15-phenylpentadecanoic acid
CID 2737151
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
6-(3-bromophenyl)-2-methylhexan-3-one
CID 64505952
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
6-(2-hydroxyphenyl)-2-methylhexan-3-one
CID 83930520
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
CID 91177366
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
N-methyl-9-phenylnonanamide
CID 118028570

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-phenylheptan-3-one?
The IUPAC name of 2-methyl-7-phenylheptan-3-one (CID 13129845) is 2-methyl-7-phenylheptan-3-one.
What is the SMILES notation for 2-methyl-7-phenylheptan-3-one?
The canonical SMILES for 2-methyl-7-phenylheptan-3-one is CC(C)C(=O)CCCCc1ccccc1.
What is the InChIKey of 2-methyl-7-phenylheptan-3-one?
The InChIKey is AJIJVUMAOPUYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-12(2)14(15)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 2-methyl-7-phenylheptan-3-one?
2-methyl-7-phenylheptan-3-one has a molecular weight of 204.31 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-phenylheptan-3-one is sourced from PubChem (CID 13129845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).