(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene

C13H16Cl6 — CID 10524118

IUPAC(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESC[C@H]([C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl)C(C)(C)C
InChIInChI=1S/C13H16Cl6/c1-6(10(2,3)4)7-5-11(16)8(14)9(15)12(7,17)13(11,18)19/h6-7H,5H2,1-4H3/t6-,7-,11-,12+/m1/s1
InChIKeyWVWKXMCBJWZQBX-ONAGUOBHSA-N
MW384.99 g/mol
LogP6.52
Rot. Bonds1

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

(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene (PubChem CID 10524118) has the molecular formula C13H16Cl6 and a molecular weight of 384.99 g/mol. Its IUPAC name is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
PubChem CID10524118
Molecular FormulaC13H16Cl6
Molecular Weight384.99 g/mol
Exact Mass381.94
IUPAC Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESC[C@H]([C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl)C(C)(C)C
InChIInChI=1S/C13H16Cl6/c1-6(10(2,3)4)7-5-11(16)8(14)9(15)12(7,17)13(11,18)19/h6-7H,5H2,1-4H3/t6-,7-,11-,12+/m1/s1
InChIKeyWVWKXMCBJWZQBX-ONAGUOBHSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.99
LogP ≤ 56.52
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 (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene (CID 10524118) is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene is C[C@H]([C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl)C(C)(C)C.
What is the InChIKey of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is WVWKXMCBJWZQBX-ONAGUOBHSA-N. The full InChI is InChI=1S/C13H16Cl6/c1-6(10(2,3)4)7-5-11(16)8(14)9(15)12(7,17)13(11,18)19/h6-7H,5H2,1-4H3/t6-,7-,11-,12+/m1/s1.
What are the key properties of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 384.99 g/mol, XLogP of 6.52, 1 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-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10524118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).