1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one

C10H12O2 — CID 22965750

IUPAC1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one
SMILESCC(=O)C=C1CC2C=CC(C1)O2
InChIInChI=1S/C10H12O2/c1-7(11)4-8-5-9-2-3-10(6-8)12-9/h2-4,9-10H,5-6H2,1H3
InChIKeyPMEHDTDFFJLGCZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.62
Rot. Bonds1

About 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one

1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one (PubChem CID 22965750) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one.

Molecular Properties

Compound Name1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one
PubChem CID22965750
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one
SMILESCC(=O)C=C1CC2C=CC(C1)O2
InChIInChI=1S/C10H12O2/c1-7(11)4-8-5-9-2-3-10(6-8)12-9/h2-4,9-10H,5-6H2,1H3
InChIKeyPMEHDTDFFJLGCZ-UHFFFAOYSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-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

Related Compounds

(1R,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-ene
CID 102324955
(1Z)-1-(8-oxabicyclo[3.2.1]octan-2-ylidene)propan-2-one
CID 133617915
(1Z)-1-(7-oxabicyclo[4.1.0]heptan-2-ylidene)propan-2-one
CID 134896050
3-(Methoxymethylidene)-8-oxabicyclo[3.2.1]oct-6-ene
CID 18173092
(1E)-1-(oxan-3-ylidene)propan-2-one
CID 20653177
1-(2,6-Dimethyloxan-4-ylidene)propan-2-one
CID 22965738
2-(8-Oxabicyclo[3.2.1]oct-6-en-3-ylidene)acetic acid
CID 22965765
3-Ethylidene-8-oxabicyclo[3.2.1]oct-6-ene
CID 22965769
4-(Oxan-2-yl)but-3-en-2-one
CID 23174860
Ethyl 2-(2,6-dimethyloxan-4-ylidene)acetate
CID 57001027
CID 57161321
CID 57161321
ethyl 2-[(2R,6S)-2,6-dimethyloxan-4-ylidene]acetate
CID 58938996

Frequently Asked Questions

What is the IUPAC name of 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one?
The IUPAC name of 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one (CID 22965750) is 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one.
What is the SMILES notation for 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one?
The canonical SMILES for 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one is CC(=O)C=C1CC2C=CC(C1)O2.
What is the InChIKey of 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one?
The InChIKey is PMEHDTDFFJLGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(11)4-8-5-9-2-3-10(6-8)12-9/h2-4,9-10H,5-6H2,1H3.
What are the key properties of 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one?
1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one is sourced from PubChem (CID 22965750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).