4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C9H12O — CID 10219461

IUPAC4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=CC1=O
InChIInChI=1S/C9H12O/c1-7-6-9(2,3)5-4-8(7)10/h4-5H,1,6H2,2-3H3
InChIKeyZSEVBQPHUVQVFD-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.10
Rot. Bonds

About 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 10219461) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID10219461
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=CC1=O
InChIInChI=1S/C9H12O/c1-7-6-9(2,3)5-4-8(7)10/h4-5H,1,6H2,2-3H3
InChIKeyZSEVBQPHUVQVFD-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 10219461) is 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C=CC1=O.
What is the InChIKey of 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is ZSEVBQPHUVQVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-6-9(2,3)5-4-8(7)10/h4-5H,1,6H2,2-3H3.
What are the key properties of 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 136.19 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 10219461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).