6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one

C8H10O2 — CID 101178407

IUPAC6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/C1C2COC(=O)C12
InChIInChI=1S/C8H10O2/c1-2-3-5-6-4-10-8(9)7(5)6/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyVJBXLEUVSPUNFJ-NSCUHMNNSA-N
MW138.17 g/mol
LogP0.98
Rot. Bonds1

About 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one

6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 101178407) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID101178407
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/C1C2COC(=O)C12
InChIInChI=1S/C8H10O2/c1-2-3-5-6-4-10-8(9)7(5)6/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyVJBXLEUVSPUNFJ-NSCUHMNNSA-N
XLogP0.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303
(1R,5S,6R)-6-ethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14754472
CID 67472598
CID 67472598
(1R,2R,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124639177
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124604928
3-ethyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 89207968
10,10-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 123915338
8,9-dimethoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 58868408
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
CID 130038372
4-prop-1-enyloxolan-2-one
CID 85320668
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 98044810

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one (CID 101178407) is 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one is C/C=C/C1C2COC(=O)C12.
What is the InChIKey of 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is VJBXLEUVSPUNFJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10O2/c1-2-3-5-6-4-10-8(9)7(5)6/h2-3,5-7H,4H2,1H3/b3-2+.
What are the key properties of 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101178407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).