5-methylcyclohexa-2,4-dien-1-one

C7H8O — CID 12976806

IUPAC5-methylcyclohexa-2,4-dien-1-one
SMILESCC1=CC=CC(=O)C1
InChIInChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-4H,5H2,1H3
InChIKeyQZRROGXWZYTYFV-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.46
Rot. Bonds

About 5-methylcyclohexa-2,4-dien-1-one

5-methylcyclohexa-2,4-dien-1-one (PubChem CID 12976806) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 5-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-methylcyclohexa-2,4-dien-1-one
PubChem CID12976806
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name5-methylcyclohexa-2,4-dien-1-one
SMILESCC1=CC=CC(=O)C1
InChIInChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-4H,5H2,1H3
InChIKeyQZRROGXWZYTYFV-UHFFFAOYSA-N
XLogP1.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-methylcyclohexa-2,4-dien-1-one (CID 12976806) is 5-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-methylcyclohexa-2,4-dien-1-one is CC1=CC=CC(=O)C1.
What is the InChIKey of 5-methylcyclohexa-2,4-dien-1-one?
The InChIKey is QZRROGXWZYTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-4H,5H2,1H3.
What are the key properties of 5-methylcyclohexa-2,4-dien-1-one?
5-methylcyclohexa-2,4-dien-1-one has a molecular weight of 108.14 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 12976806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).