(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

C11H16O3 — CID 139591555

IUPAC(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CCC(=O)[C@]12C[C@H]1COC2=O
InChIInChI=1S/C11H16O3/c1-7(2)3-4-9(12)11-5-8(11)6-14-10(11)13/h7-8H,3-6H2,1-2H3/t8-,11-/m0/s1
InChIKeyNJQWHNPHQHOGBD-KWQFWETISA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds4

About (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 139591555) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID139591555
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CCC(=O)[C@]12C[C@H]1COC2=O
InChIInChI=1S/C11H16O3/c1-7(2)3-4-9(12)11-5-8(11)6-14-10(11)13/h7-8H,3-6H2,1-2H3/t8-,11-/m0/s1
InChIKeyNJQWHNPHQHOGBD-KWQFWETISA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 139591555) is (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is CC(C)CCC(=O)[C@]12C[C@H]1COC2=O.
What is the InChIKey of (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is NJQWHNPHQHOGBD-KWQFWETISA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)3-4-9(12)11-5-8(11)6-14-10(11)13/h7-8H,3-6H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 139591555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).