3-methyl-3-phenylhept-6-en-2-one

C14H18O — CID 101199283

IUPAC3-methyl-3-phenylhept-6-en-2-one
SMILESC=CCCC(C)(C(C)=O)c1ccccc1
InChIInChI=1S/C14H18O/c1-4-5-11-14(3,12(2)15)13-9-7-6-8-10-13/h4,6-10H,1,5,11H2,2-3H3
InChIKeyMMMQSUKSJRQWDP-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.50
Rot. Bonds5

About 3-methyl-3-phenylhept-6-en-2-one

3-methyl-3-phenylhept-6-en-2-one (PubChem CID 101199283) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-methyl-3-phenylhept-6-en-2-one.

Molecular Properties

Compound Name3-methyl-3-phenylhept-6-en-2-one
PubChem CID101199283
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name3-methyl-3-phenylhept-6-en-2-one
SMILESC=CCCC(C)(C(C)=O)c1ccccc1
InChIInChI=1S/C14H18O/c1-4-5-11-14(3,12(2)15)13-9-7-6-8-10-13/h4,6-10H,1,5,11H2,2-3H3
InChIKeyMMMQSUKSJRQWDP-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-methyl-3-phenylhept-6-en-2-one
CID 167504728
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
2-methyl-1-phenylhex-5-en-2-ol
CID 104656177
1,1-diphenylpent-4-en-1-amine
CID 102295553
fluoro 2-methyl-2-phenylpent-4-enoate
CID 143008077
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
2-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 62679681
2-phenylpent-4-en-2-yl acetate
CID 15164764
(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid
CID 137383362
benzyl 3,3-dimethylhept-6-enoate
CID 158520959

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenylhept-6-en-2-one?
The IUPAC name of 3-methyl-3-phenylhept-6-en-2-one (CID 101199283) is 3-methyl-3-phenylhept-6-en-2-one.
What is the SMILES notation for 3-methyl-3-phenylhept-6-en-2-one?
The canonical SMILES for 3-methyl-3-phenylhept-6-en-2-one is C=CCCC(C)(C(C)=O)c1ccccc1.
What is the InChIKey of 3-methyl-3-phenylhept-6-en-2-one?
The InChIKey is MMMQSUKSJRQWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-4-5-11-14(3,12(2)15)13-9-7-6-8-10-13/h4,6-10H,1,5,11H2,2-3H3.
What are the key properties of 3-methyl-3-phenylhept-6-en-2-one?
3-methyl-3-phenylhept-6-en-2-one has a molecular weight of 202.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenylhept-6-en-2-one is sourced from PubChem (CID 101199283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).