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

C14H17BrO — CID 167504728

IUPAC1-bromo-3-methyl-3-phenylhept-6-en-2-one
SMILESC=CCCC(C)(C(=O)CBr)c1ccccc1
InChIInChI=1S/C14H17BrO/c1-3-4-10-14(2,13(16)11-15)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3
InChIKeyLITIELPZBXOWEZ-UHFFFAOYSA-N
MW281.19 g/mol
LogP3.87
Rot. Bonds6

About 1-bromo-3-methyl-3-phenylhept-6-en-2-one

1-bromo-3-methyl-3-phenylhept-6-en-2-one (PubChem CID 167504728) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-bromo-3-methyl-3-phenylhept-6-en-2-one.

Molecular Properties

Compound Name1-bromo-3-methyl-3-phenylhept-6-en-2-one
PubChem CID167504728
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name1-bromo-3-methyl-3-phenylhept-6-en-2-one
SMILESC=CCCC(C)(C(=O)CBr)c1ccccc1
InChIInChI=1S/C14H17BrO/c1-3-4-10-14(2,13(16)11-15)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3
InChIKeyLITIELPZBXOWEZ-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-phenylhept-6-en-2-one
CID 101199283
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
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
(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one
CID 139043134
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
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
3-bromo-N,2-dimethyl-2-phenylpropanamide
CID 154114907
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-3-phenylhept-6-en-2-one?
The IUPAC name of 1-bromo-3-methyl-3-phenylhept-6-en-2-one (CID 167504728) is 1-bromo-3-methyl-3-phenylhept-6-en-2-one.
What is the SMILES notation for 1-bromo-3-methyl-3-phenylhept-6-en-2-one?
The canonical SMILES for 1-bromo-3-methyl-3-phenylhept-6-en-2-one is C=CCCC(C)(C(=O)CBr)c1ccccc1.
What is the InChIKey of 1-bromo-3-methyl-3-phenylhept-6-en-2-one?
The InChIKey is LITIELPZBXOWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO/c1-3-4-10-14(2,13(16)11-15)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3.
What are the key properties of 1-bromo-3-methyl-3-phenylhept-6-en-2-one?
1-bromo-3-methyl-3-phenylhept-6-en-2-one has a molecular weight of 281.19 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-3-phenylhept-6-en-2-one is sourced from PubChem (CID 167504728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).