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

C12H18O3 — CID 156582711

IUPAC1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC(C)CCC(=O)C12CC1COC2=O
InChIInChI=1S/C12H18O3/c1-3-8(2)4-5-10(13)12-6-9(12)7-15-11(12)14/h8-9H,3-7H2,1-2H3
InChIKeyLHQPTFOUOKDOPQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds5

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

1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 156582711) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID156582711
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC(C)CCC(=O)C12CC1COC2=O
InChIInChI=1S/C12H18O3/c1-3-8(2)4-5-10(13)12-6-9(12)7-15-11(12)14/h8-9H,3-7H2,1-2H3
InChIKeyLHQPTFOUOKDOPQ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 156582711) is 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is CCC(C)CCC(=O)C12CC1COC2=O.
What is the InChIKey of 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is LHQPTFOUOKDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-8(2)4-5-10(13)12-6-9(12)7-15-11(12)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylhexanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 156582711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).