(6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one

C10H12O2 — CID 67329499

IUPAC(6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one
SMILESC=CC1(C)C=CC(=O)/C(=C/O)C1
InChIInChI=1S/C10H12O2/c1-3-10(2)5-4-9(12)8(6-10)7-11/h3-5,7,11H,1,6H2,2H3/b8-7+
InChIKeyKWQRCKPIIWRWPI-BQYQJAHWSA-N
MW164.20 g/mol
LogP2.15
Rot. Bonds1

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

(6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one (PubChem CID 67329499) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one
PubChem CID67329499
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one
SMILESC=CC1(C)C=CC(=O)/C(=C/O)C1
InChIInChI=1S/C10H12O2/c1-3-10(2)5-4-9(12)8(6-10)7-11/h3-5,7,11H,1,6H2,2H3/b8-7+
InChIKeyKWQRCKPIIWRWPI-BQYQJAHWSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one?
The IUPAC name of (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one (CID 67329499) is (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one is C=CC1(C)C=CC(=O)/C(=C/O)C1.
What is the InChIKey of (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one?
The InChIKey is KWQRCKPIIWRWPI-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-10(2)5-4-9(12)8(6-10)7-11/h3-5,7,11H,1,6H2,2H3/b8-7+.
What are the key properties of (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one?
(6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one has a molecular weight of 164.20 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-ethenyl-6-(hydroxymethylidene)-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 67329499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).