(1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one

C11H16O — CID 129014256

IUPAC(1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one
SMILESC=CCCC[C@H]1C(=O)CC2C[C@@H]21
InChIInChI=1S/C11H16O/c1-2-3-4-5-9-10-6-8(10)7-11(9)12/h2,8-10H,1,3-7H2/t8?,9-,10+/m1/s1
InChIKeyUHFNSLMZIILHAK-XVBQNVSMSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds4

About (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one

(1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one (PubChem CID 129014256) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one
PubChem CID129014256
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one
SMILESC=CCCC[C@H]1C(=O)CC2C[C@@H]21
InChIInChI=1S/C11H16O/c1-2-3-4-5-9-10-6-8(10)7-11(9)12/h2,8-10H,1,3-7H2/t8?,9-,10+/m1/s1
InChIKeyUHFNSLMZIILHAK-XVBQNVSMSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one (CID 129014256) is (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one is C=CCCC[C@H]1C(=O)CC2C[C@@H]21.
What is the InChIKey of (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one?
The InChIKey is UHFNSLMZIILHAK-XVBQNVSMSA-N. The full InChI is InChI=1S/C11H16O/c1-2-3-4-5-9-10-6-8(10)7-11(9)12/h2,8-10H,1,3-7H2/t8?,9-,10+/m1/s1.
What are the key properties of (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one?
(1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 129014256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).