1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone

C11H14O — CID 90951080

IUPAC1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone
SMILESC=CC1=C(C)[C@H]2[C@@H](C1)[C@H]2C(C)=O
InChIInChI=1S/C11H14O/c1-4-8-5-9-10(6(8)2)11(9)7(3)12/h4,9-11H,1,5H2,2-3H3/t9-,10+,11-/m1/s1
InChIKeyMSQCOQLZOPYSDV-OUAUKWLOSA-N
MW162.23 g/mol
LogP2.34
Rot. Bonds2

About 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone

1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone (PubChem CID 90951080) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone
PubChem CID90951080
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone
SMILESC=CC1=C(C)[C@H]2[C@@H](C1)[C@H]2C(C)=O
InChIInChI=1S/C11H14O/c1-4-8-5-9-10(6(8)2)11(9)7(3)12/h4,9-11H,1,5H2,2-3H3/t9-,10+,11-/m1/s1
InChIKeyMSQCOQLZOPYSDV-OUAUKWLOSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone?
The IUPAC name of 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone (CID 90951080) is 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone.
What is the SMILES notation for 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone?
The canonical SMILES for 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone is C=CC1=C(C)[C@H]2[C@@H](C1)[C@H]2C(C)=O.
What is the InChIKey of 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone?
The InChIKey is MSQCOQLZOPYSDV-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H14O/c1-4-8-5-9-10(6(8)2)11(9)7(3)12/h4,9-11H,1,5H2,2-3H3/t9-,10+,11-/m1/s1.
What are the key properties of 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone?
1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone has a molecular weight of 162.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,6R)-3-ethenyl-2-methyl-6-bicyclo[3.1.0]hex-2-enyl]ethanone is sourced from PubChem (CID 90951080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).