2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H18Cl2O2 — CID 172628573

IUPAC2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)C12C=CC(C(C)C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C13H18Cl2O2/c1-7(2)12-5-6-13(17-12,8(3)4)11(15)9(16)10(12)14/h5-8,10-11H,1-4H3
InChIKeyNGNQCJRQFBNPRT-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.16
Rot. Bonds2

About 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628573) has the molecular formula C13H18Cl2O2 and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628573
Molecular FormulaC13H18Cl2O2
Molecular Weight277.19 g/mol
Exact Mass276.07
IUPAC Name2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)C12C=CC(C(C)C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C13H18Cl2O2/c1-7(2)12-5-6-13(17-12,8(3)4)11(15)9(16)10(12)14/h5-8,10-11H,1-4H3
InChIKeyNGNQCJRQFBNPRT-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-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 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628573) is 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)C12C=CC(C(C)C)(O1)C(Cl)C(=O)C2Cl.
What is the InChIKey of 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is NGNQCJRQFBNPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O2/c1-7(2)12-5-6-13(17-12,8(3)4)11(15)9(16)10(12)14/h5-8,10-11H,1-4H3.
What are the key properties of 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 277.19 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).