1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane

C22H38 — CID 145373315

IUPAC1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane
SMILESCC(C)CCC(C)C1CCC(C#CC2CCC(C)CC2)CC1
InChIInChI=1S/C22H38/c1-17(2)5-8-19(4)22-15-13-21(14-16-22)12-11-20-9-6-18(3)7-10-20/h17-22H,5-10,13-16H2,1-4H3
InChIKeyIOCMDLMONUFEKJ-UHFFFAOYSA-N
MW302.55 g/mol
LogP6.69
Rot. Bonds4

About 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane

1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane (PubChem CID 145373315) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane
PubChem CID145373315
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane
SMILESCC(C)CCC(C)C1CCC(C#CC2CCC(C)CC2)CC1
InChIInChI=1S/C22H38/c1-17(2)5-8-19(4)22-15-13-21(14-16-22)12-11-20-9-6-18(3)7-10-20/h17-22H,5-10,13-16H2,1-4H3
InChIKeyIOCMDLMONUFEKJ-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane with MolForge

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Related Compounds

3-(4-methylcyclohexyl)butan-1-amine
CID 81013064
1-methyl-4-(3,6,7,10-tetramethylundec-1-ynyl)cyclohexane
CID 142427618
1-methyl-4-(5-methylhept-6-yn-2-yl)cyclohexane
CID 144843979
(2R,6R)-6-(4-methylcyclohexyl)-N-propan-2-ylheptan-2-amine
CID 144585171
1-butan-2-yl-4-methylcyclohexane
CID 20676481
5-methyl-1-(4-methylcyclohexyl)hexan-1-ol
CID 83158070
1-(2,5-dimethylhexyl)-4-methylcyclohexane
CID 90937103
N,5-dimethyl-1-(4-methylcyclohexyl)hexan-1-amine
CID 83161350
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 19984734
1-(2,5-dimethylhexyl)-4-methylcyclohexane;ethane
CID 145356499
1-ethyl-3-(5-methylhexan-2-yl)cyclopentane
CID 123613674

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane?
The IUPAC name of 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane (CID 145373315) is 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane is CC(C)CCC(C)C1CCC(C#CC2CCC(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane?
The InChIKey is IOCMDLMONUFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-17(2)5-8-19(4)22-15-13-21(14-16-22)12-11-20-9-6-18(3)7-10-20/h17-22H,5-10,13-16H2,1-4H3.
What are the key properties of 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane?
1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane has a molecular weight of 302.55 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexyl]ethynyl]cyclohexane is sourced from PubChem (CID 145373315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).