1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene

C6H6Cl8 — CID 121282276

IUPAC1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene
SMILESClCC(Cl)C(Cl)(Cl)Cl.ClCC=C(Cl)Cl
InChIInChI=1S/C3H3Cl5.C3H3Cl3/c4-1-2(5)3(6,7)8;4-2-1-3(5)6/h2H,1H2;1H,2H2
InChIKeyHLOLGCNJDQPWJL-UHFFFAOYSA-N
MW361.74 g/mol
LogP5.75
Rot. Bonds2

About 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene

1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene (PubChem CID 121282276) has the molecular formula C6H6Cl8 and a molecular weight of 361.74 g/mol. Its IUPAC name is 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene.

Molecular Properties

Compound Name1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene
PubChem CID121282276
Molecular FormulaC6H6Cl8
Molecular Weight361.74 g/mol
Exact Mass357.80
IUPAC Name1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene
SMILESClCC(Cl)C(Cl)(Cl)Cl.ClCC=C(Cl)Cl
InChIInChI=1S/C3H3Cl5.C3H3Cl3/c4-1-2(5)3(6,7)8;4-2-1-3(5)6/h2H,1H2;1H,2H2
InChIKeyHLOLGCNJDQPWJL-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.74
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene?
The IUPAC name of 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene (CID 121282276) is 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene.
What is the SMILES notation for 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene?
The canonical SMILES for 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene is ClCC(Cl)C(Cl)(Cl)Cl.ClCC=C(Cl)Cl.
What is the InChIKey of 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene?
The InChIKey is HLOLGCNJDQPWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl5.C3H3Cl3/c4-1-2(5)3(6,7)8;4-2-1-3(5)6/h2H,1H2;1H,2H2.
What are the key properties of 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene?
1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene has a molecular weight of 361.74 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene is sourced from PubChem (CID 121282276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).