4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane

C9H13Cl3O — CID 54001298

IUPAC4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane
SMILESCC1CCOC(CC(Cl)=C(Cl)Cl)C1
InChIInChI=1S/C9H13Cl3O/c1-6-2-3-13-7(4-6)5-8(10)9(11)12/h6-7H,2-5H2,1H3
InChIKeyPGUGWQVFPPPBOF-UHFFFAOYSA-N
MW243.56 g/mol
LogP4.08
Rot. Bonds2

About 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane

4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane (PubChem CID 54001298) has the molecular formula C9H13Cl3O and a molecular weight of 243.56 g/mol. Its IUPAC name is 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane.

Molecular Properties

Compound Name4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane
PubChem CID54001298
Molecular FormulaC9H13Cl3O
Molecular Weight243.56 g/mol
Exact Mass242.00
IUPAC Name4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane
SMILESCC1CCOC(CC(Cl)=C(Cl)Cl)C1
InChIInChI=1S/C9H13Cl3O/c1-6-2-3-13-7(4-6)5-8(10)9(11)12/h6-7H,2-5H2,1H3
InChIKeyPGUGWQVFPPPBOF-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.56
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane?
The IUPAC name of 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane (CID 54001298) is 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane.
What is the SMILES notation for 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane?
The canonical SMILES for 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane is CC1CCOC(CC(Cl)=C(Cl)Cl)C1.
What is the InChIKey of 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane?
The InChIKey is PGUGWQVFPPPBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O/c1-6-2-3-13-7(4-6)5-8(10)9(11)12/h6-7H,2-5H2,1H3.
What are the key properties of 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane?
4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane has a molecular weight of 243.56 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,3,3-trichloroprop-2-enyl)oxane is sourced from PubChem (CID 54001298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).