(3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene

C10H13Cl3 — CID 14992544

IUPAC(3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene
SMILESCC1(C)[C@H](Cl)C=C/C(=C\CCl)[C@@H]1Cl
InChIInChI=1S/C10H13Cl3/c1-10(2)8(12)4-3-7(5-6-11)9(10)13/h3-5,8-9H,6H2,1-2H3/b7-5+/t8-,9+/m1/s1
InChIKeyHISRQLKATUAPCT-FQDVODHFSA-N
MW239.57 g/mol
LogP3.96
Rot. Bonds1

About (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene

(3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene (PubChem CID 14992544) has the molecular formula C10H13Cl3 and a molecular weight of 239.57 g/mol. Its IUPAC name is (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene.

Molecular Properties

Compound Name(3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene
PubChem CID14992544
Molecular FormulaC10H13Cl3
Molecular Weight239.57 g/mol
Exact Mass238.01
IUPAC Name(3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene
SMILESCC1(C)[C@H](Cl)C=C/C(=C\CCl)[C@@H]1Cl
InChIInChI=1S/C10H13Cl3/c1-10(2)8(12)4-3-7(5-6-11)9(10)13/h3-5,8-9H,6H2,1-2H3/b7-5+/t8-,9+/m1/s1
InChIKeyHISRQLKATUAPCT-FQDVODHFSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
CID 5458653
Plocamene B
CID 6442565
(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene
CID 22832150
2-Chloro-2-propylbenzene
CID 19378283
3-Chloro-1,5,5-trimethylcyclohex-1-ene
CID 65174084
Hexachlorobornadiene
CID 129712162
5-Chloro-6-ethyl-1-fluoro-6-methylcyclohexa-1,3-diene
CID 137508008
6-(Chloromethyl)-1-fluoro-6-(2-methylpropyl)cyclohexa-1,3-diene
CID 170076469
1-Vinyl-1-methyl-3-chloromethylcyclohex-3-ene
CID 14587288
1-Chlorophenyl-2-chloropropane
CID 129803230
1,5-Bis(chloromethyl)-m-xylene
CID 129868283
2,8-Dichloro-p-mentha-1(7),5-diene
CID 129879155

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene?
The IUPAC name of (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene (CID 14992544) is (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene.
What is the SMILES notation for (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene?
The canonical SMILES for (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene is CC1(C)[C@H](Cl)C=C/C(=C\CCl)[C@@H]1Cl.
What is the InChIKey of (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene?
The InChIKey is HISRQLKATUAPCT-FQDVODHFSA-N. The full InChI is InChI=1S/C10H13Cl3/c1-10(2)8(12)4-3-7(5-6-11)9(10)13/h3-5,8-9H,6H2,1-2H3/b7-5+/t8-,9+/m1/s1.
What are the key properties of (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene?
(3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene has a molecular weight of 239.57 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene is sourced from PubChem (CID 14992544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).