1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone

C9H12O — CID 13294398

IUPAC1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(C)CC1
InChIInChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3,5H,4,6H2,1-2H3
InChIKeyDAQHQPFFHUIASX-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.24
Rot. Bonds1

About 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone

1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 13294398) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID13294398
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(C)CC1
InChIInChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3,5H,4,6H2,1-2H3
InChIKeyDAQHQPFFHUIASX-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone (CID 13294398) is 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone is CC(=O)C1=CC=C(C)CC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is DAQHQPFFHUIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3,5H,4,6H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 136.19 g/mol, XLogP of 2.24, 1 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)ethanone is sourced from PubChem (CID 13294398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).