4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one

C12H18O — CID 18320279

IUPAC4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C(C)C)C1=O
InChIInChI=1S/C12H18O/c1-8(2)10-7-12(4,5)6-9(3)11(10)13/h7-8H,3,6H2,1-2,4-5H3
InChIKeyOYGARXRSCVPJTQ-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds1

About 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one

4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one (PubChem CID 18320279) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one
PubChem CID18320279
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C(C)C)C1=O
InChIInChI=1S/C12H18O/c1-8(2)10-7-12(4,5)6-9(3)11(10)13/h7-8H,3,6H2,1-2,4-5H3
InChIKeyOYGARXRSCVPJTQ-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
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-methylidene-2-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one (CID 18320279) is 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one is C=C1CC(C)(C)C=C(C(C)C)C1=O.
What is the InChIKey of 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is OYGARXRSCVPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8(2)10-7-12(4,5)6-9(3)11(10)13/h7-8H,3,6H2,1-2,4-5H3.
What are the key properties of 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one?
4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 18320279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).