(1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one

C11H16O — CID 131241231

IUPAC(1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one
SMILESCC(C)/C=C/C1[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C11H16O/c1-7(2)3-4-8-9-5-6-10(12)11(8)9/h3-4,7-9,11H,5-6H2,1-2H3/b4-3+/t8?,9-,11+/m0/s1
InChIKeyZKLMSDHSAQAQPL-NXUYSBPWSA-N
MW164.25 g/mol
LogP2.42
Rot. Bonds2

About (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one

(1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one (PubChem CID 131241231) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one
PubChem CID131241231
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one
SMILESCC(C)/C=C/C1[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C11H16O/c1-7(2)3-4-8-9-5-6-10(12)11(8)9/h3-4,7-9,11H,5-6H2,1-2H3/b4-3+/t8?,9-,11+/m0/s1
InChIKeyZKLMSDHSAQAQPL-NXUYSBPWSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one (CID 131241231) is (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one is CC(C)/C=C/C1[C@H]2C(=O)CC[C@@H]12.
What is the InChIKey of (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one?
The InChIKey is ZKLMSDHSAQAQPL-NXUYSBPWSA-N. The full InChI is InChI=1S/C11H16O/c1-7(2)3-4-8-9-5-6-10(12)11(8)9/h3-4,7-9,11H,5-6H2,1-2H3/b4-3+/t8?,9-,11+/m0/s1.
What are the key properties of (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one?
(1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 131241231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).