1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

C11H16O3 — CID 162814633

IUPAC1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CCC(=O)C12CC1COC2=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
InChIKeyNJQWHNPHQHOGBD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds4

About 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 162814633) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID162814633
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CCC(=O)C12CC1COC2=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
InChIKeyNJQWHNPHQHOGBD-UHFFFAOYSA-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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Related Compounds

2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Salinilactone D
CID 156582707
Salinilactone E
CID 156582708
Salinilactone F
CID 156582709
Salinilactone G
CID 156582710
Ethyl 6-oxospiro[2.5]octane-5-carboxylate
CID 24209564
Salinilactone A
CID 139591553
Salinilactone B
CID 139591554
Salinilactone C
CID 139591555
Salinilactone H
CID 156582711
1-Acetyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 11182651
3-Acetyl-5-butyloxolan-2-one
CID 10856172

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 162814633) is 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is CC(C)CCC(=O)C12CC1COC2=O.
What is the InChIKey of 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is NJQWHNPHQHOGBD-UHFFFAOYSA-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.
What are the key properties of 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
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 1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 162814633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).