2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

C27H47Cl — CID 89291244

IUPAC2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(Cl)C3C)CC2)CC1
InChIInChI=1S/C27H47Cl/c1-18-4-8-21(9-5-18)22-12-14-23(15-13-22)25-16-17-26(27(28)20(25)3)24-10-6-19(2)7-11-24/h18-27H,4-17H2,1-3H3
InChIKeyHZRISSFZRVPTRI-UHFFFAOYSA-N
MW407.13 g/mol
LogP8.72
Rot. Bonds3

About 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 89291244) has the molecular formula C27H47Cl and a molecular weight of 407.13 g/mol. Its IUPAC name is 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID89291244
Molecular FormulaC27H47Cl
Molecular Weight407.13 g/mol
Exact Mass406.34
IUPAC Name2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(Cl)C3C)CC2)CC1
InChIInChI=1S/C27H47Cl/c1-18-4-8-21(9-5-18)22-12-14-23(15-13-22)25-16-17-26(27(28)20(25)3)24-10-6-19(2)7-11-24/h18-27H,4-17H2,1-3H3
InChIKeyHZRISSFZRVPTRI-UHFFFAOYSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.13
LogP ≤ 58.72
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

1-(4-cyclohexylcyclohexyl)-2,3-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 143294229
1-(3-bromo-2-methylcyclopentyl)-4-methylcyclohexane
CID 64908823
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
cyclopropane;1,2-di(cyclobutyl)cyclobutane;ethane;bis(methylcyclohexane);1-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 159024570
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine
CID 156811577
1-cyclohexyl-4-methylcyclohexane;bis(yttrium)
CID 18720967
3-fluoro-4-(4-methylcyclohexyl)cyclohexan-1-ol
CID 70887654
1,4-dimethyl-2-[5-methyl-2-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 142208106
1-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 90698417
4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol
CID 88553136
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (CID 89291244) is 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(Cl)C3C)CC2)CC1.
What is the InChIKey of 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is HZRISSFZRVPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47Cl/c1-18-4-8-21(9-5-18)22-12-14-23(15-13-22)25-16-17-26(27(28)20(25)3)24-10-6-19(2)7-11-24/h18-27H,4-17H2,1-3H3.
What are the key properties of 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 407.13 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 89291244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).