3-(chloromethyl)-3,5,5-trimethylcyclohexene

C10H17Cl — CID 154640182

IUPAC3-(chloromethyl)-3,5,5-trimethylcyclohexene
SMILESCC1(C)CC=CC(C)(CCl)C1
InChIInChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3,7-9)8-11/h4,6H,5,7-8H2,1-3H3
InChIKeyLHIQCSFYNDIQSR-UHFFFAOYSA-N
MW172.70 g/mol
LogP3.61
Rot. Bonds1

About 3-(chloromethyl)-3,5,5-trimethylcyclohexene

3-(chloromethyl)-3,5,5-trimethylcyclohexene (PubChem CID 154640182) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is 3-(chloromethyl)-3,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name3-(chloromethyl)-3,5,5-trimethylcyclohexene
PubChem CID154640182
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name3-(chloromethyl)-3,5,5-trimethylcyclohexene
SMILESCC1(C)CC=CC(C)(CCl)C1
InChIInChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3,7-9)8-11/h4,6H,5,7-8H2,1-3H3
InChIKeyLHIQCSFYNDIQSR-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 53.61
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
1-Chloro-5,5,7,7-tetramethyl-2-octene
CID 135970
Citronellyl chloride
CID 9815366
4-(Chloromethyl)cyclohexene
CID 556956
2-Octene, 1-chloro-5,5,7,7-tetramethyl-
CID 5462856
(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene
CID 22832150
4-Tert-butyl-1-chlorocyclohexene
CID 11355769
1-Chloro-2-(cyclohex-3-enyl)ethane
CID 12480857
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

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3,5,5-trimethylcyclohexene?
The IUPAC name of 3-(chloromethyl)-3,5,5-trimethylcyclohexene (CID 154640182) is 3-(chloromethyl)-3,5,5-trimethylcyclohexene.
What is the SMILES notation for 3-(chloromethyl)-3,5,5-trimethylcyclohexene?
The canonical SMILES for 3-(chloromethyl)-3,5,5-trimethylcyclohexene is CC1(C)CC=CC(C)(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-3,5,5-trimethylcyclohexene?
The InChIKey is LHIQCSFYNDIQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3,7-9)8-11/h4,6H,5,7-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-3,5,5-trimethylcyclohexene?
3-(chloromethyl)-3,5,5-trimethylcyclohexene has a molecular weight of 172.70 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3,5,5-trimethylcyclohexene is sourced from PubChem (CID 154640182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).