bicyclo[3.1.1]hept-2-en-6-one

C7H8O — CID 134988089

IUPACbicyclo[3.1.1]hept-2-en-6-one
SMILESO=C1C2C=CCC1C2
InChIInChI=1S/C7H8O/c8-7-5-2-1-3-6(7)4-5/h1-2,5-6H,3-4H2
InChIKeyKBIUNIDPZBYGAV-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.15
Rot. Bonds

About bicyclo[3.1.1]hept-2-en-6-one

bicyclo[3.1.1]hept-2-en-6-one (PubChem CID 134988089) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is bicyclo[3.1.1]hept-2-en-6-one.

Molecular Properties

Compound Namebicyclo[3.1.1]hept-2-en-6-one
PubChem CID134988089
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namebicyclo[3.1.1]hept-2-en-6-one
SMILESO=C1C2C=CCC1C2
InChIInChI=1S/C7H8O/c8-7-5-2-1-3-6(7)4-5/h1-2,5-6H,3-4H2
InChIKeyKBIUNIDPZBYGAV-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo(3.2.0)hept-2-en-6-one
CID 297183
4-Acetylcyclohexene
CID 239587
(1R,5S)-Bicyclo[3.2.0]hept-2-en-6-one
CID 7472015
(-)-(1S,5R)-cis-Bicyclo[3.2.0]hept-2-en-6-one
CID 7472016
4-Acetylmethylcyclohexene
CID 12732286
Bicyclo(3.1.1)hept-2-en-6-one, 7,7-dimethyl-
CID 157579
1-(Cyclohex-2-en-1-yl)ethan-1-one
CID 12556218
Bicyclo[4.2.0]oct-3-en-7-one
CID 10997022
2-Allylcyclobutanone
CID 11182586
Bicyclo[4.2.0]oct-2-en-7-one
CID 12507350
Bicyclo[4.2.0]oct-4-en-7-one
CID 14120285
Bicyclo[3.1.1]hept-3-en-2-one
CID 71360359

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hept-2-en-6-one?
The IUPAC name of bicyclo[3.1.1]hept-2-en-6-one (CID 134988089) is bicyclo[3.1.1]hept-2-en-6-one.
What is the SMILES notation for bicyclo[3.1.1]hept-2-en-6-one?
The canonical SMILES for bicyclo[3.1.1]hept-2-en-6-one is O=C1C2C=CCC1C2.
What is the InChIKey of bicyclo[3.1.1]hept-2-en-6-one?
The InChIKey is KBIUNIDPZBYGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c8-7-5-2-1-3-6(7)4-5/h1-2,5-6H,3-4H2.
What are the key properties of bicyclo[3.1.1]hept-2-en-6-one?
bicyclo[3.1.1]hept-2-en-6-one has a molecular weight of 108.14 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hept-2-en-6-one is sourced from PubChem (CID 134988089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).