(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one

C11H16O — CID 134924832

IUPAC(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
SMILESC=CCC1(C)[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C11H16O/c1-3-7-11(2)8-5-4-6-9(12)10(8)11/h3,8,10H,1,4-7H2,2H3/t8-,10-,11?/m1/s1
InChIKeyOKBGCUGDLJOTFV-TZIJJQLOSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds2

About (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one

(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one (PubChem CID 134924832) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
PubChem CID134924832
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
SMILESC=CCC1(C)[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C11H16O/c1-3-7-11(2)8-5-4-6-9(12)10(8)11/h3,8,10H,1,4-7H2,2H3/t8-,10-,11?/m1/s1
InChIKeyOKBGCUGDLJOTFV-TZIJJQLOSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
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

(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
7,7-dichlorobicyclo[4.1.0]heptan-2-one
CID 13122871
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11679968
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one (CID 134924832) is (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one is C=CCC1(C)[C@@H]2CCCC(=O)[C@@H]21.
What is the InChIKey of (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one?
The InChIKey is OKBGCUGDLJOTFV-TZIJJQLOSA-N. The full InChI is InChI=1S/C11H16O/c1-3-7-11(2)8-5-4-6-9(12)10(8)11/h3,8,10H,1,4-7H2,2H3/t8-,10-,11?/m1/s1.
What are the key properties of (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one?
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 134924832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).