1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one

C11H16O — CID 91528802

IUPAC1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one
SMILESCCC(=O)C1=CCC(C)C=CC1
InChIInChI=1S/C11H16O/c1-3-11(12)10-6-4-5-9(2)7-8-10/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyBLAGEZCERNECSX-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds2

About 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one

1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one (PubChem CID 91528802) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one
PubChem CID91528802
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one
SMILESCCC(=O)C1=CCC(C)C=CC1
InChIInChI=1S/C11H16O/c1-3-11(12)10-6-4-5-9(2)7-8-10/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyBLAGEZCERNECSX-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.88
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-(5-methylcyclohexen-1-yl)propan-1-one
CID 130029995
1-(3,6-dihydro-2H-pyran-5-yl)propan-1-one
CID 154189546
5-methyl-2-pent-2-en-3-ylcyclohexa-1,3-diene
CID 123584531
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390
1-[(1R,5S)-6-methyl-6-azabicyclo[3.2.2]non-2-en-2-yl]propan-1-one
CID 10856343
2-fluoro-5-methylcyclohexa-1,3-diene;hydroiodide
CID 143792431
3-methylcyclobutene;sulfane
CID 90110313
(4-methylcyclohexa-1,5-dien-1-yl)methylurea
CID 143565143
1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one
CID 102296937
1-(4-ethylcyclopenta-1,3-dien-1-yl)propan-1-one
CID 20755925
1-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)propan-1-one
CID 91609628
1-[5-ethyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-4-(2-methylphenyl)-2-pyridinyl]propan-1-one
CID 129109680

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one?
The IUPAC name of 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one (CID 91528802) is 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one is CCC(=O)C1=CCC(C)C=CC1.
What is the InChIKey of 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one?
The InChIKey is BLAGEZCERNECSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-3-11(12)10-6-4-5-9(2)7-8-10/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one?
1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohepta-1,5-dien-1-yl)propan-1-one is sourced from PubChem (CID 91528802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).