bicyclo[3.3.1]non-2-en-9-one

C9H12O — CID 20986

IUPACbicyclo[3.3.1]non-2-en-9-one
SMILESO=C1C2C=CCC1CCC2
InChIInChI=1S/C9H12O/c10-9-7-3-1-4-8(9)6-2-5-7/h1,3,7-8H,2,4-6H2
InChIKeyJBABOCXXIKVIAK-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds

About bicyclo[3.3.1]non-2-en-9-one

bicyclo[3.3.1]non-2-en-9-one (PubChem CID 20986) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is bicyclo[3.3.1]non-2-en-9-one.

Molecular Properties

Compound Namebicyclo[3.3.1]non-2-en-9-one
PubChem CID20986
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Namebicyclo[3.3.1]non-2-en-9-one
SMILESO=C1C2C=CCC1CCC2
InChIInChI=1S/C9H12O/c10-9-7-3-1-4-8(9)6-2-5-7/h1,3,7-8H,2,4-6H2
InChIKeyJBABOCXXIKVIAK-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
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[2.2.2]oct-5-en-2-one
CID 137507
Cyclohexanone, 2-(2-propen-1-yl)-
CID 78944
Cyclohexenylcyclohexanone
CID 101175
5-Cyclotetradecen-1-one, 3-methyl-, (5Z)-
CID 11855994
Ethanone, 1-(3-cycloocten-1-yl)-
CID 56841839
Spiro[5.5]undec-8-en-1-one, 2,2,7,9-tetramethyl-
CID 10398572
5-Cyclotetradecen-1-one, 3-methyl-, (5E)-
CID 66823518
Bicyclo[3.2.1]oct-6-en-3-one
CID 556383
2,6-Bis(1-cyclohexen-1-yl)cyclohexan-1-one
CID 91170
rac-(1R,4R)-bicyclo(2.2.2)oct-5-en-2-one
CID 12481529
13-nor-Eudesm-5-en-11-one
CID 6428322
2-Allyl-6-methylcyclohexanone
CID 12619395

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.1]non-2-en-9-one?
The IUPAC name of bicyclo[3.3.1]non-2-en-9-one (CID 20986) is bicyclo[3.3.1]non-2-en-9-one.
What is the SMILES notation for bicyclo[3.3.1]non-2-en-9-one?
The canonical SMILES for bicyclo[3.3.1]non-2-en-9-one is O=C1C2C=CCC1CCC2.
What is the InChIKey of bicyclo[3.3.1]non-2-en-9-one?
The InChIKey is JBABOCXXIKVIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c10-9-7-3-1-4-8(9)6-2-5-7/h1,3,7-8H,2,4-6H2.
What are the key properties of bicyclo[3.3.1]non-2-en-9-one?
bicyclo[3.3.1]non-2-en-9-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.1]non-2-en-9-one is sourced from PubChem (CID 20986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).