1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one

C11H16O — CID 143214940

IUPAC1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1=CC=C(C)CC1
InChIInChI=1S/C11H16O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5,7H,3-4,6,8H2,1-2H3
InChIKeyAJXFDOTXQSVQKD-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one

1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one (PubChem CID 143214940) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one
PubChem CID143214940
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1=CC=C(C)CC1
InChIInChI=1S/C11H16O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5,7H,3-4,6,8H2,1-2H3
InChIKeyAJXFDOTXQSVQKD-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 123526771
4-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91174535
4-methylcyclohexa-1,3-diene-1-carbonyl chloride
CID 89058972
(4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 163725356
1-(2,5-dihydrofuran-3-yl)butan-1-one
CID 168905853
6-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)hepta-1,5-dien-4-one
CID 91751074
N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)acetamide
CID 123474269
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
CID 15579956
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
2,6-di(butanoyl)cyclohexa-2,5-dien-1-one
CID 150675365
1-methyl-4-propoxycyclohexa-1,3-diene
CID 90360498

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one?
The IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one (CID 143214940) is 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one?
The canonical SMILES for 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one is CCCC(=O)C1=CC=C(C)CC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one?
The InChIKey is AJXFDOTXQSVQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one?
1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one has a molecular weight of 164.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one is sourced from PubChem (CID 143214940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).