1-(3-methylphenyl)hept-6-en-3-one

C14H18O — CID 105104547

IUPAC1-(3-methylphenyl)hept-6-en-3-one
SMILESC=CCCC(=O)CCc1cccc(C)c1
InChIInChI=1S/C14H18O/c1-3-4-8-14(15)10-9-13-7-5-6-12(2)11-13/h3,5-7,11H,1,4,8-10H2,2H3
InChIKeyAHXZPAQPKRNAGM-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.46
Rot. Bonds6

About 1-(3-methylphenyl)hept-6-en-3-one

1-(3-methylphenyl)hept-6-en-3-one (PubChem CID 105104547) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(3-methylphenyl)hept-6-en-3-one.

Molecular Properties

Compound Name1-(3-methylphenyl)hept-6-en-3-one
PubChem CID105104547
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-(3-methylphenyl)hept-6-en-3-one
SMILESC=CCCC(=O)CCc1cccc(C)c1
InChIInChI=1S/C14H18O/c1-3-4-8-14(15)10-9-13-7-5-6-12(2)11-13/h3,5-7,11H,1,4,8-10H2,2H3
InChIKeyAHXZPAQPKRNAGM-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.46
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

4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725685
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide
CID 107867835
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 105118053
4-(3-methylphenyl)-1-(3-methyl-2-pyridinyl)butan-2-one
CID 66448415
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725684

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)hept-6-en-3-one?
The IUPAC name of 1-(3-methylphenyl)hept-6-en-3-one (CID 105104547) is 1-(3-methylphenyl)hept-6-en-3-one.
What is the SMILES notation for 1-(3-methylphenyl)hept-6-en-3-one?
The canonical SMILES for 1-(3-methylphenyl)hept-6-en-3-one is C=CCCC(=O)CCc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)hept-6-en-3-one?
The InChIKey is AHXZPAQPKRNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-3-4-8-14(15)10-9-13-7-5-6-12(2)11-13/h3,5-7,11H,1,4,8-10H2,2H3.
What are the key properties of 1-(3-methylphenyl)hept-6-en-3-one?
1-(3-methylphenyl)hept-6-en-3-one has a molecular weight of 202.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)hept-6-en-3-one is sourced from PubChem (CID 105104547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).