(1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one

C12H16O — CID 10631111

IUPAC(1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one
SMILESC=CCC1=C[C@H]2CC(=O)C[C@@H](C1)C2
InChIInChI=1S/C12H16O/c1-2-3-9-4-10-6-11(5-9)8-12(13)7-10/h2,4,10-11H,1,3,5-8H2/t10-,11+/m1/s1
InChIKeyURJQMJWGVUWMCU-MNOVXSKESA-N
MW176.26 g/mol
LogP2.88
Rot. Bonds2

About (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one

(1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one (PubChem CID 10631111) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one.

Molecular Properties

Compound Name(1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one
PubChem CID10631111
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one
SMILESC=CCC1=C[C@H]2CC(=O)C[C@@H](C1)C2
InChIInChI=1S/C12H16O/c1-2-3-9-4-10-6-11(5-9)8-12(13)7-10/h2,4,10-11H,1,3,5-8H2/t10-,11+/m1/s1
InChIKeyURJQMJWGVUWMCU-MNOVXSKESA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.88
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

(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one
CID 7057322
3-prop-2-enylcyclopent-2-en-1-one
CID 11988999
(4S)-4-hydroxy-2-prop-2-enylcyclopent-2-en-1-one
CID 13037858
(5-prop-2-enyl-2-bicyclo[5.1.0]octa-2,4-dienyl)methanamine
CID 123606155
5-prop-2-enyl-1,2,3,6-tetrahydropyridin-3-amine
CID 165451425
7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one
CID 130038338
trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one
CID 11453292
3,5,5-tris(prop-2-enyl)cyclohex-3-en-1-one
CID 67862425
3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane
CID 123505173
4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 140518247
4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
CID 21057330
1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85255582

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one?
The IUPAC name of (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one (CID 10631111) is (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one.
What is the SMILES notation for (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one?
The canonical SMILES for (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one is C=CCC1=C[C@H]2CC(=O)C[C@@H](C1)C2.
What is the InChIKey of (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one?
The InChIKey is URJQMJWGVUWMCU-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16O/c1-2-3-9-4-10-6-11(5-9)8-12(13)7-10/h2,4,10-11H,1,3,5-8H2/t10-,11+/m1/s1.
What are the key properties of (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one?
(1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one has a molecular weight of 176.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-7-prop-2-enylbicyclo[3.3.1]non-6-en-3-one is sourced from PubChem (CID 10631111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).