4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one

C11H14O2 — CID 91432362

IUPAC4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one
SMILESC=CC1(C)C=CC(=O)C(=COC)C1
InChIInChI=1S/C11H14O2/c1-4-11(2)6-5-10(12)9(7-11)8-13-3/h4-6,8H,1,7H2,2-3H3
InChIKeyVLUKCUGWZZKQPL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.24
Rot. Bonds2

About 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one

4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one (PubChem CID 91432362) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one
PubChem CID91432362
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one
SMILESC=CC1(C)C=CC(=O)C(=COC)C1
InChIInChI=1S/C11H14O2/c1-4-11(2)6-5-10(12)9(7-11)8-13-3/h4-6,8H,1,7H2,2-3H3
InChIKeyVLUKCUGWZZKQPL-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-Methyl-6-tert-butyl-1,4-benzoquinone
CID 11844847
3-Ethyl-2-methylpyran-4-one
CID 13348270
2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one
CID 10799075
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CID 14940673

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one?
The IUPAC name of 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one (CID 91432362) is 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one is C=CC1(C)C=CC(=O)C(=COC)C1.
What is the InChIKey of 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one?
The InChIKey is VLUKCUGWZZKQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-4-11(2)6-5-10(12)9(7-11)8-13-3/h4-6,8H,1,7H2,2-3H3.
What are the key properties of 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one?
4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-(methoxymethylidene)-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 91432362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).