2-(hydroxymethylidene)cyclohex-3-en-1-one

C7H8O2 — CID 69010402

IUPAC2-(hydroxymethylidene)cyclohex-3-en-1-one
SMILESO=C1CCC=CC1=CO
InChIInChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1,3,5,8H,2,4H2
InChIKeyVTYYOUWZFYHJGS-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.35
Rot. Bonds

About 2-(hydroxymethylidene)cyclohex-3-en-1-one

2-(hydroxymethylidene)cyclohex-3-en-1-one (PubChem CID 69010402) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-(hydroxymethylidene)cyclohex-3-en-1-one.

Molecular Properties

Compound Name2-(hydroxymethylidene)cyclohex-3-en-1-one
PubChem CID69010402
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name2-(hydroxymethylidene)cyclohex-3-en-1-one
SMILESO=C1CCC=CC1=CO
InChIInChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1,3,5,8H,2,4H2
InChIKeyVTYYOUWZFYHJGS-UHFFFAOYSA-N
XLogP1.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.35
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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Related Compounds

(4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one
CID 169195847
9-hydroxy-1-oxo-1H-phenalene-2-carbaldehyde
CID 135692484
6-Hydroxy-2-methylidenecyclohex-3-en-1-one
CID 56995466
1-[3,4-Bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone
CID 57195470
(6Z)-6-(hydroxymethylidene)-5-methylcyclohexa-2,4-dien-1-one;vanadium
CID 57750144
(6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium
CID 59215243
(6Z)-6-(hydroxymethylidene)-3,5-dimethylcyclohexa-2,4-dien-1-one;vanadium
CID 59549305
(6Z)-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-one;tungsten
CID 59822820
(Z)-4-hydroxy-3-phenylbut-3-en-2-one;uranium(2+)
CID 59968847
2-(3-Hydroxyprop-2-enyl)cyclopent-2-en-1-one
CID 69789159
4-(Hydroxymethylidene)cyclohex-2-en-1-one
CID 85715586
6-(Hydroxymethylidene)cyclohex-2-en-1-one
CID 130858159

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylidene)cyclohex-3-en-1-one?
The IUPAC name of 2-(hydroxymethylidene)cyclohex-3-en-1-one (CID 69010402) is 2-(hydroxymethylidene)cyclohex-3-en-1-one.
What is the SMILES notation for 2-(hydroxymethylidene)cyclohex-3-en-1-one?
The canonical SMILES for 2-(hydroxymethylidene)cyclohex-3-en-1-one is O=C1CCC=CC1=CO.
What is the InChIKey of 2-(hydroxymethylidene)cyclohex-3-en-1-one?
The InChIKey is VTYYOUWZFYHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1,3,5,8H,2,4H2.
What are the key properties of 2-(hydroxymethylidene)cyclohex-3-en-1-one?
2-(hydroxymethylidene)cyclohex-3-en-1-one has a molecular weight of 124.14 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)cyclohex-3-en-1-one is sourced from PubChem (CID 69010402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).