(6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one

C10H14O2 — CID 59012662

IUPAC(6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)/C(=C\O)C(C)(C)C1
InChIInChI=1S/C10H14O2/c1-7-4-9(12)8(6-11)10(2,3)5-7/h4,6,11H,5H2,1-3H3/b8-6+
InChIKeyIXSFLZRKGIPMTD-SOFGYWHQSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds

About (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one

(6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 59012662) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID59012662
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)/C(=C\O)C(C)(C)C1
InChIInChI=1S/C10H14O2/c1-7-4-9(12)8(6-11)10(2,3)5-7/h4,6,11H,5H2,1-3H3/b8-6+
InChIKeyIXSFLZRKGIPMTD-SOFGYWHQSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.37
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one (CID 59012662) is (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)/C(=C\O)C(C)(C)C1.
What is the InChIKey of (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is IXSFLZRKGIPMTD-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-4-9(12)8(6-11)10(2,3)5-7/h4,6,11H,5H2,1-3H3/b8-6+.
What are the key properties of (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one?
(6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(hydroxymethylidene)-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 59012662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).