(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene

C13H12Cl6 — CID 20841370

IUPAC(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene
SMILESC=CCC/C=C/[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H12Cl6/c1-2-3-4-5-6-8-7-11(16)9(14)10(15)12(8,17)13(11,18)19/h2,5-6,8H,1,3-4,7H2/b6-5+/t8-,11+,12-/m0/s1
InChIKeyVINJGHUDBZQHQX-XJBIRHMSSA-N
MW380.96 g/mol
LogP6.36
Rot. Bonds4

About (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene

(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 20841370) has the molecular formula C13H12Cl6 and a molecular weight of 380.96 g/mol. Its IUPAC name is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene
PubChem CID20841370
Molecular FormulaC13H12Cl6
Molecular Weight380.96 g/mol
Exact Mass377.91
IUPAC Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene
SMILESC=CCC/C=C/[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H12Cl6/c1-2-3-4-5-6-8-7-11(16)9(14)10(15)12(8,17)13(11,18)19/h2,5-6,8H,1,3-4,7H2/b6-5+/t8-,11+,12-/m0/s1
InChIKeyVINJGHUDBZQHQX-XJBIRHMSSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.96
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene (CID 20841370) is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene is C=CCC/C=C/[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is VINJGHUDBZQHQX-XJBIRHMSSA-N. The full InChI is InChI=1S/C13H12Cl6/c1-2-3-4-5-6-8-7-11(16)9(14)10(15)12(8,17)13(11,18)19/h2,5-6,8H,1,3-4,7H2/b6-5+/t8-,11+,12-/m0/s1.
What are the key properties of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene?
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 380.96 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1E)-hexa-1,5-dienyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20841370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).