(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene

C10H13Cl3 — CID 22832150

IUPAC(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene
SMILESC[C@]1(/C=C/Cl)CC(CCl)=CC[C@H]1Cl
InChIInChI=1S/C10H13Cl3/c1-10(4-5-11)6-8(7-12)2-3-9(10)13/h2,4-5,9H,3,6-7H2,1H3/b5-4+/t9-,10+/m1/s1
InChIKeyIUCXTUZTSNPUOS-CFUOYWMPSA-N
MW239.57 g/mol
LogP4.31
Rot. Bonds2

About (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene

(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene (PubChem CID 22832150) has the molecular formula C10H13Cl3 and a molecular weight of 239.57 g/mol. Its IUPAC name is (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene.

Molecular Properties

Compound Name(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene
PubChem CID22832150
Molecular FormulaC10H13Cl3
Molecular Weight239.57 g/mol
Exact Mass238.01
IUPAC Name(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene
SMILESC[C@]1(/C=C/Cl)CC(CCl)=CC[C@H]1Cl
InChIInChI=1S/C10H13Cl3/c1-10(4-5-11)6-8(7-12)2-3-9(10)13/h2,4-5,9H,3,6-7H2,1H3/b5-4+/t9-,10+/m1/s1
InChIKeyIUCXTUZTSNPUOS-CFUOYWMPSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene
CID 14992544
(4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chlorovinyl]-5-methyl-cyclohexene
CID 6475610
1-(Chloromethyl)-4-prop-1-en-2-ylcyclohexene
CID 11105804
1-Chloro-4,4-dimethylcyclohex-1-ene
CID 12668507
5-Dimethylchlorocyclohexene
CID 12668510
3-(2-Chloroethyl)cyclohexene
CID 13866449
1,3-Dichloro metaxylene
CID 18407185
3-Chloro-1,5,5-trimethylcyclohex-1-ene
CID 65174084
5-Chloro-6-fluoro-3,3-dimethylcyclohexene
CID 163600943
(4S)-1-(chloromethyl)-4-prop-1-en-2-ylcyclohexene
CID 11550069
6-Chloro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 12814395
(4S)-1-(Chloromethyl)-4-(3-chloroprop-1-en-2-yl)cyclohex-1-ene
CID 71427903

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene?
The IUPAC name of (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene (CID 22832150) is (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene.
What is the SMILES notation for (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene?
The canonical SMILES for (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene is C[C@]1(/C=C/Cl)CC(CCl)=CC[C@H]1Cl.
What is the InChIKey of (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene?
The InChIKey is IUCXTUZTSNPUOS-CFUOYWMPSA-N. The full InChI is InChI=1S/C10H13Cl3/c1-10(4-5-11)6-8(7-12)2-3-9(10)13/h2,4-5,9H,3,6-7H2,1H3/b5-4+/t9-,10+/m1/s1.
What are the key properties of (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene?
(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene has a molecular weight of 239.57 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene is sourced from PubChem (CID 22832150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).