1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone

C9H12O — CID 67153849

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

About 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone

1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 67153849) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID67153849
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1(C)C=CC=CC1
InChIInChI=1S/C9H12O/c1-8(10)9(2)6-4-3-5-7-9/h3-6H,7H2,1-2H3
InChIKeyYGLCVUFGQHGSMD-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3,3-Dimethylhex-5-EN-2-one
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4,4,8-Trimethyl-5,7-decadien-2-one
CID 105649
CID 174247
CID 174247
Nona-5,7-dien-2-one
CID 71382956
(5E,7E,9)-decatrien-2-one
CID 24936995
(5E,7E)-nona-5,7-dien-2-one
CID 88343134
(5Z,7E,9)-decatrien-2-one
CID 145994627
Ethanone, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 6451733
2,4-Pentanedione, 3,3-di-2-butenyl-
CID 5363714
6,6-Dimethylcyclohexa-2,4-dien-1-one
CID 12468500
2,4,6-Trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 12957707

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone (CID 67153849) is 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1(C)C=CC=CC1.
What is the InChIKey of 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is YGLCVUFGQHGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-8(10)9(2)6-4-3-5-7-9/h3-6H,7H2,1-2H3.
What are the key properties of 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone?
1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 136.19 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 67153849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).