2-(hydroxymethylidene)-5-methylcyclohexan-1-one

C8H12O2 — CID 57357503

IUPAC2-(hydroxymethylidene)-5-methylcyclohexan-1-one
SMILESCC1CCC(=CO)C(=O)C1
InChIInChI=1S/C8H12O2/c1-6-2-3-7(5-9)8(10)4-6/h5-6,9H,2-4H2,1H3
InChIKeyZNCGFEPMSVQRPI-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.82
Rot. Bonds

About 2-(hydroxymethylidene)-5-methylcyclohexan-1-one

2-(hydroxymethylidene)-5-methylcyclohexan-1-one (PubChem CID 57357503) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-(hydroxymethylidene)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(hydroxymethylidene)-5-methylcyclohexan-1-one
PubChem CID57357503
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-(hydroxymethylidene)-5-methylcyclohexan-1-one
SMILESCC1CCC(=CO)C(=O)C1
InChIInChI=1S/C8H12O2/c1-6-2-3-7(5-9)8(10)4-6/h5-6,9H,2-4H2,1H3
InChIKeyZNCGFEPMSVQRPI-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.82
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 2-(hydroxymethylidene)-5-methylcyclohexan-1-one?
The IUPAC name of 2-(hydroxymethylidene)-5-methylcyclohexan-1-one (CID 57357503) is 2-(hydroxymethylidene)-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-(hydroxymethylidene)-5-methylcyclohexan-1-one?
The canonical SMILES for 2-(hydroxymethylidene)-5-methylcyclohexan-1-one is CC1CCC(=CO)C(=O)C1.
What is the InChIKey of 2-(hydroxymethylidene)-5-methylcyclohexan-1-one?
The InChIKey is ZNCGFEPMSVQRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6-2-3-7(5-9)8(10)4-6/h5-6,9H,2-4H2,1H3.
What are the key properties of 2-(hydroxymethylidene)-5-methylcyclohexan-1-one?
2-(hydroxymethylidene)-5-methylcyclohexan-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)-5-methylcyclohexan-1-one is sourced from PubChem (CID 57357503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).