6-methyl-1-phenylheptan-1-one

C14H20O — CID 64505975

IUPAC6-methyl-1-phenylheptan-1-one
SMILESCC(C)CCCCC(=O)c1ccccc1
InChIInChI=1S/C14H20O/c1-12(2)8-6-7-11-14(15)13-9-4-3-5-10-13/h3-5,9-10,12H,6-8,11H2,1-2H3
InChIKeyMXBJUUYQNNMDQY-UHFFFAOYSA-N
MW204.31 g/mol
LogP4.09
Rot. Bonds6

About 6-methyl-1-phenylheptan-1-one

6-methyl-1-phenylheptan-1-one (PubChem CID 64505975) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 6-methyl-1-phenylheptan-1-one.

Molecular Properties

Compound Name6-methyl-1-phenylheptan-1-one
PubChem CID64505975
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name6-methyl-1-phenylheptan-1-one
SMILESCC(C)CCCCC(=O)c1ccccc1
InChIInChI=1S/C14H20O/c1-12(2)8-6-7-11-14(15)13-9-4-3-5-10-13/h3-5,9-10,12H,6-8,11H2,1-2H3
InChIKeyMXBJUUYQNNMDQY-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
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

18-methyl-1-phenylnonadecan-1-one
CID 141198244
2-methyl-7-oxo-7-phenylheptanamide
CID 141075090
1,15-diphenylpentadecane-1,15-dione
CID 159981687
benzoic acid;16-methylheptadecanoic acid
CID 70376477
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
1-phenylheptane-1,6-dione
CID 11333176
6,6-diethoxy-1-phenylhexan-1-one
CID 141451964
3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one
CID 107767987
2-methyl-6-oxo-6-phenylhexanal
CID 57034938
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-phenylheptan-1-one?
The IUPAC name of 6-methyl-1-phenylheptan-1-one (CID 64505975) is 6-methyl-1-phenylheptan-1-one.
What is the SMILES notation for 6-methyl-1-phenylheptan-1-one?
The canonical SMILES for 6-methyl-1-phenylheptan-1-one is CC(C)CCCCC(=O)c1ccccc1.
What is the InChIKey of 6-methyl-1-phenylheptan-1-one?
The InChIKey is MXBJUUYQNNMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-12(2)8-6-7-11-14(15)13-9-4-3-5-10-13/h3-5,9-10,12H,6-8,11H2,1-2H3.
What are the key properties of 6-methyl-1-phenylheptan-1-one?
6-methyl-1-phenylheptan-1-one has a molecular weight of 204.31 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-phenylheptan-1-one is sourced from PubChem (CID 64505975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).