(2-oxocyclohexylidene)methanolate

C7H9O2- — CID 15822388

IUPAC(2-oxocyclohexylidene)methanolate
SMILESO=C1CCCCC1=C[O-]
InChIInChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5,8H,1-4H2/p-1
InChIKeyORTWDKQPXZLPCA-UHFFFAOYSA-M
MW125.15 g/mol
LogP0.37
Rot. Bonds

About (2-oxocyclohexylidene)methanolate

(2-oxocyclohexylidene)methanolate (PubChem CID 15822388) has the molecular formula C7H9O2- and a molecular weight of 125.15 g/mol. Its IUPAC name is (2-oxocyclohexylidene)methanolate.

Molecular Properties

Compound Name(2-oxocyclohexylidene)methanolate
PubChem CID15822388
Molecular FormulaC7H9O2-
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Name(2-oxocyclohexylidene)methanolate
SMILESO=C1CCCCC1=C[O-]
InChIInChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5,8H,1-4H2/p-1
InChIKeyORTWDKQPXZLPCA-UHFFFAOYSA-M
XLogP0.37
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-oxocyclohexylidene)methanolate?
The IUPAC name of (2-oxocyclohexylidene)methanolate (CID 15822388) is (2-oxocyclohexylidene)methanolate.
What is the SMILES notation for (2-oxocyclohexylidene)methanolate?
The canonical SMILES for (2-oxocyclohexylidene)methanolate is O=C1CCCCC1=C[O-].
What is the InChIKey of (2-oxocyclohexylidene)methanolate?
The InChIKey is ORTWDKQPXZLPCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5,8H,1-4H2/p-1.
What are the key properties of (2-oxocyclohexylidene)methanolate?
(2-oxocyclohexylidene)methanolate has a molecular weight of 125.15 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexylidene)methanolate is sourced from PubChem (CID 15822388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).