methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane

C43H82 — CID 160901887

IUPACmethane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
SMILESC.C.C.C.C.CC1CCC(C#CC2CCC(C)CC2)CC1.CC1CCC(C#CC2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C22H36.C16H26.5CH4/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;;;;;/h17-22H,3-8,11-16H2,1-2H3;13-16H,3-10H2,1-2H3;5*1H4
InChIKeySPPQCDHOJZSGEV-UHFFFAOYSA-N
MW599.13 g/mol
LogP14.27
Rot. Bonds1

About methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane

methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane (PubChem CID 160901887) has the molecular formula C43H82 and a molecular weight of 599.13 g/mol. Its IUPAC name is methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane.

Molecular Properties

Compound Namemethane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
PubChem CID160901887
Molecular FormulaC43H82
Molecular Weight599.13 g/mol
Exact Mass598.64
IUPAC Namemethane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
SMILESC.C.C.C.C.CC1CCC(C#CC2CCC(C)CC2)CC1.CC1CCC(C#CC2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C22H36.C16H26.5CH4/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;;;;;/h17-22H,3-8,11-16H2,1-2H3;13-16H,3-10H2,1-2H3;5*1H4
InChIKeySPPQCDHOJZSGEV-UHFFFAOYSA-N
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane with MolForge

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Related Compounds

molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
CID 159495416
1-ethynyl-4-(4-methylcyclohexyl)cyclohexane
CID 23556447
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane
CID 143560042
1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 19984734
bis(1,4-dimethylcyclohexane);methane
CID 161326462
1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium
CID 171799782
1-but-3-en-1-ynyl-4-methylcyclohexane
CID 142876021
tris(1,4-dimethylcyclohexane);methane;yttrium
CID 165073168
1-(8-fluoro-3,6-dimethyloct-1-ynyl)-4-(4-methylcyclohexyl)cyclohexane
CID 143266143
1-hexa-1,3,5-triynyl-4-methylcyclohexane
CID 58711190
2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium
CID 171799778

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
The IUPAC name of methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane (CID 160901887) is methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane.
What is the SMILES notation for methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
The canonical SMILES for methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane is C.C.C.C.C.CC1CCC(C#CC2CCC(C)CC2)CC1.CC1CCC(C#CC2CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
The InChIKey is SPPQCDHOJZSGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36.C16H26.5CH4/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;;;;;/h17-22H,3-8,11-16H2,1-2H3;13-16H,3-10H2,1-2H3;5*1H4.
What are the key properties of methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane has a molecular weight of 599.13 g/mol, XLogP of 14.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane is sourced from PubChem (CID 160901887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).