1-chloro-3-(3-methylcyclohexyl)cyclohexane

C13H23Cl — CID 64514707

IUPAC1-chloro-3-(3-methylcyclohexyl)cyclohexane
SMILESCC1CCCC(C2CCCC(Cl)C2)C1
InChIInChI=1S/C13H23Cl/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h10-13H,2-9H2,1H3
InChIKeyKBWODZSLRZVDQI-UHFFFAOYSA-N
MW214.78 g/mol
LogP4.61
Rot. Bonds1

About 1-chloro-3-(3-methylcyclohexyl)cyclohexane

1-chloro-3-(3-methylcyclohexyl)cyclohexane (PubChem CID 64514707) has the molecular formula C13H23Cl and a molecular weight of 214.78 g/mol. Its IUPAC name is 1-chloro-3-(3-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-3-(3-methylcyclohexyl)cyclohexane
PubChem CID64514707
Molecular FormulaC13H23Cl
Molecular Weight214.78 g/mol
Exact Mass214.15
IUPAC Name1-chloro-3-(3-methylcyclohexyl)cyclohexane
SMILESCC1CCCC(C2CCCC(Cl)C2)C1
InChIInChI=1S/C13H23Cl/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h10-13H,2-9H2,1H3
InChIKeyKBWODZSLRZVDQI-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.78
LogP ≤ 54.61
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

cis-(1R,3S)-1-chloro-3-methylcyclohexane
CID 643040
(3-chlorocyclohexyl)cycloheptane
CID 82925517
ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 162271460
4-(3-chlorocyclohexyl)piperidine
CID 118408989
1-(3-bromocyclopentyl)-3-methylcyclohexane
CID 64506480
(2R)-5-chloro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propane
CID 172615198
(1R)-1,3-dimethylcyclohexane
CID 12594306
trans-(1S,3S)-1,3-dichlorocyclohexane
CID 22214628
1,5-di(cyclooctyl)-3-methylcyclooctane
CID 123162765
5-cyclohexyl-1,3-dimethyl-9-(4-methylcyclohexyl)cyclotridecane
CID 58552401
3-cyclopropyl-1-methyl-5-(5-methylcyclooctyl)cyclooctane;1,5-dimethylcyclooctane;ethane;methylcyclooctane
CID 159988764
(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 163642160

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-chloro-3-(3-methylcyclohexyl)cyclohexane (CID 64514707) is 1-chloro-3-(3-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-chloro-3-(3-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-chloro-3-(3-methylcyclohexyl)cyclohexane is CC1CCCC(C2CCCC(Cl)C2)C1.
What is the InChIKey of 1-chloro-3-(3-methylcyclohexyl)cyclohexane?
The InChIKey is KBWODZSLRZVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h10-13H,2-9H2,1H3.
What are the key properties of 1-chloro-3-(3-methylcyclohexyl)cyclohexane?
1-chloro-3-(3-methylcyclohexyl)cyclohexane has a molecular weight of 214.78 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 64514707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).