1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene

C8Cl14O — CID 173378551

IUPAC1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene
SMILESClC(OC(Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8Cl14O/c9-1(5(13,14)7(17,18)19)3(11)23-4(12)2(10)6(15,16)8(20,21)22
InChIKeyKGHASKZHVHNSPR-UHFFFAOYSA-N
MW608.43 g/mol
LogP9.38
Rot. Bonds4

About 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene

1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene (PubChem CID 173378551) has the molecular formula C8Cl14O and a molecular weight of 608.43 g/mol. Its IUPAC name is 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene.

Molecular Properties

Compound Name1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene
PubChem CID173378551
Molecular FormulaC8Cl14O
Molecular Weight608.43 g/mol
Exact Mass601.56
IUPAC Name1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene
SMILESClC(OC(Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8Cl14O/c9-1(5(13,14)7(17,18)19)3(11)23-4(12)2(10)6(15,16)8(20,21)22
InChIKeyKGHASKZHVHNSPR-UHFFFAOYSA-N
XLogP9.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.43
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene?
The IUPAC name of 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene (CID 173378551) is 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene.
What is the SMILES notation for 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene?
The canonical SMILES for 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene is ClC(OC(Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene?
The InChIKey is KGHASKZHVHNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl14O/c9-1(5(13,14)7(17,18)19)3(11)23-4(12)2(10)6(15,16)8(20,21)22.
What are the key properties of 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene?
1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene has a molecular weight of 608.43 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,4,4,4-heptachloro-1-(1,2,3,3,4,4,4-heptachlorobut-1-enoxy)but-1-ene is sourced from PubChem (CID 173378551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).