2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one

C9H12Cl2O2 — CID 101265799

IUPAC2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one
SMILES[2H]C([2H])(Cl)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C9H12Cl2O2/c1-9(2)3-6(12)8(11)7(4-9)13-5-10/h3-5H2,1-2H3/i5D2
InChIKeyBTEUNOAPJRKXNS-BFWBPSQCSA-N
MW225.11 g/mol
LogP3.04
Rot. Bonds2

About 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one

2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 101265799) has the molecular formula C9H12Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID101265799
Molecular FormulaC9H12Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.03
IUPAC Name2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one
SMILES[2H]C([2H])(Cl)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C9H12Cl2O2/c1-9(2)3-6(12)8(11)7(4-9)13-5-10/h3-5H2,1-2H3/i5D2
InChIKeyBTEUNOAPJRKXNS-BFWBPSQCSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one (CID 101265799) is 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one is [2H]C([2H])(Cl)OC1=C(Cl)C(=O)CC(C)(C)C1.
What is the InChIKey of 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BTEUNOAPJRKXNS-BFWBPSQCSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-9(2)3-6(12)8(11)7(4-9)13-5-10/h3-5H2,1-2H3/i5D2.
What are the key properties of 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one?
2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 225.11 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[chloro(dideuterio)methoxy]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 101265799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).