1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one

C10H14O2 — CID 134881568

IUPAC1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CCCC12OC1CCCC2=O
InChIInChI=1S/C10H14O2/c1-2-3-7-10-8(11)5-4-6-9(10)12-10/h2,9H,1,3-7H2
InChIKeyNVIXKLVKEITYMQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds3

About 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one

1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 134881568) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID134881568
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CCCC12OC1CCCC2=O
InChIInChI=1S/C10H14O2/c1-2-3-7-10-8(11)5-4-6-9(10)12-10/h2,9H,1,3-7H2
InChIKeyNVIXKLVKEITYMQ-UHFFFAOYSA-N
XLogP1.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-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

Carvone oxide
CID 100031
Carvone-5,6-oxide, cis-(-)-
CID 11030188
Carvone-5,6-oxide, trans-(-)-
CID 11829800
Carvone-5,6-oxide, trans-(+)-
CID 442462
Carvone-5,6-oxide, cis-(+)-
CID 11030192
6-Methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 525915
(2s,5r)-(-)-2,3-Epoxy-5-isopropenyl-2-methyl-cyclohexanone
CID 138376788
(4R)-1-Methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11768915
6-But-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 14265412
(1S,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 91554343
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
6-Methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 12194899

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 134881568) is 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one is C=CCCC12OC1CCCC2=O.
What is the InChIKey of 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is NVIXKLVKEITYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-7-10-8(11)5-4-6-9(10)12-10/h2,9H,1,3-7H2.
What are the key properties of 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 134881568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).