4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C8H11ClO2 — CID 71385715

IUPAC4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(Cl)OC(=O)C2(C)CC12C
InChIInChI=1S/C8H11ClO2/c1-6-4-7(6,2)8(3,9)11-5(6)10/h4H2,1-3H3
InChIKeyDKAXZHIIBQLDSH-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.91
Rot. Bonds

About 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one

4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 71385715) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID71385715
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(Cl)OC(=O)C2(C)CC12C
InChIInChI=1S/C8H11ClO2/c1-6-4-7(6,2)8(3,9)11-5(6)10/h4H2,1-3H3
InChIKeyDKAXZHIIBQLDSH-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 71385715) is 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1(Cl)OC(=O)C2(C)CC12C.
What is the InChIKey of 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is DKAXZHIIBQLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-6-4-7(6,2)8(3,9)11-5(6)10/h4H2,1-3H3.
What are the key properties of 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 174.63 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,4,5-trimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 71385715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).