3-methylcyclohex-2-en-1-one

C7H10O — CID 14511

IUPAC3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1
InChIInChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChIKeyIITQJMYAYSNIMI-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.69
Rot. Bonds

About 3-methylcyclohex-2-en-1-one

3-methylcyclohex-2-en-1-one (PubChem CID 14511) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methylcyclohex-2-en-1-one
PubChem CID14511
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1
InChIInChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChIKeyIITQJMYAYSNIMI-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohex-2-en-1-one?
The IUPAC name of 3-methylcyclohex-2-en-1-one (CID 14511) is 3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-methylcyclohex-2-en-1-one is CC1=CC(=O)CCC1.
What is the InChIKey of 3-methylcyclohex-2-en-1-one?
The InChIKey is IITQJMYAYSNIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3.
What are the key properties of 3-methylcyclohex-2-en-1-one?
3-methylcyclohex-2-en-1-one has a molecular weight of 110.16 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 14511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).