1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane

C6H8Cl6O — CID 87104544

IUPAC1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane
SMILESClC(Cl)(Cl)CCOCCC(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl6O/c7-5(8,9)1-3-13-4-2-6(10,11)12/h1-4H2
InChIKeyCABMGLVFFBFGLF-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.52
Rot. Bonds4

About 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane

1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane (PubChem CID 87104544) has the molecular formula C6H8Cl6O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane.

Molecular Properties

Compound Name1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane
PubChem CID87104544
Molecular FormulaC6H8Cl6O
Molecular Weight308.85 g/mol
Exact Mass305.87
IUPAC Name1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane
SMILESClC(Cl)(Cl)CCOCCC(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl6O/c7-5(8,9)1-3-13-4-2-6(10,11)12/h1-4H2
InChIKeyCABMGLVFFBFGLF-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane?
The IUPAC name of 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane (CID 87104544) is 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane.
What is the SMILES notation for 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane?
The canonical SMILES for 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane is ClC(Cl)(Cl)CCOCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane?
The InChIKey is CABMGLVFFBFGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl6O/c7-5(8,9)1-3-13-4-2-6(10,11)12/h1-4H2.
What are the key properties of 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane?
1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane has a molecular weight of 308.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-(3,3,3-trichloropropoxy)propane is sourced from PubChem (CID 87104544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).