(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one

C9H12O2 — CID 70459195

IUPAC(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one
SMILESO=C1/C(=C\O)C2CCC1CC2
InChIInChI=1S/C9H12O2/c10-5-8-6-1-3-7(4-2-6)9(8)11/h5-7,10H,1-4H2/b8-5-
InChIKeySACPTOOXSIYWRR-YVMONPNESA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds

About (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one

(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one (PubChem CID 70459195) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one
PubChem CID70459195
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one
SMILESO=C1/C(=C\O)C2CCC1CC2
InChIInChI=1S/C9H12O2/c10-5-8-6-1-3-7(4-2-6)9(8)11/h5-7,10H,1-4H2/b8-5-
InChIKeySACPTOOXSIYWRR-YVMONPNESA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
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'}

Analyze (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one?
The IUPAC name of (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one (CID 70459195) is (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one?
The canonical SMILES for (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one is O=C1/C(=C\O)C2CCC1CC2.
What is the InChIKey of (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one?
The InChIKey is SACPTOOXSIYWRR-YVMONPNESA-N. The full InChI is InChI=1S/C9H12O2/c10-5-8-6-1-3-7(4-2-6)9(8)11/h5-7,10H,1-4H2/b8-5-.
What are the key properties of (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one?
(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one has a molecular weight of 152.19 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 (3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 70459195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).