1-hexa-1,3,5-triynyl-4-methylcyclohexane

C13H14 — CID 58711190

IUPAC1-hexa-1,3,5-triynyl-4-methylcyclohexane
SMILESC#CC#CC#CC1CCC(C)CC1
InChIInChI=1S/C13H14/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h1,12-13H,8-11H2,2H3
InChIKeyNCYCIQRNOJZOHG-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.45
Rot. Bonds

About 1-hexa-1,3,5-triynyl-4-methylcyclohexane

1-hexa-1,3,5-triynyl-4-methylcyclohexane (PubChem CID 58711190) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-hexa-1,3,5-triynyl-4-methylcyclohexane.

Molecular Properties

Compound Name1-hexa-1,3,5-triynyl-4-methylcyclohexane
PubChem CID58711190
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-hexa-1,3,5-triynyl-4-methylcyclohexane
SMILESC#CC#CC#CC1CCC(C)CC1
InChIInChI=1S/C13H14/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h1,12-13H,8-11H2,2H3
InChIKeyNCYCIQRNOJZOHG-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hepta-1,3,5-triyne;methylcyclododecane
CID 167645200
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
1-ethynyl-4-(4-methylcyclohexyl)cyclohexane
CID 23556447
1-ethynyl-4-methylcyclohexane;formaldehyde
CID 171105217
1-but-3-en-1-ynyl-4-methylcyclohexane
CID 142876021
1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 19984734
hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne
CID 23590172
nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne
CID 58354334
nonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189-pentanonacontayne
CID 123701595
ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile
CID 167444933
bis(1,4-dimethylcyclohexane);methane
CID 161326462
molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
CID 159495416

Frequently Asked Questions

What is the IUPAC name of 1-hexa-1,3,5-triynyl-4-methylcyclohexane?
The IUPAC name of 1-hexa-1,3,5-triynyl-4-methylcyclohexane (CID 58711190) is 1-hexa-1,3,5-triynyl-4-methylcyclohexane.
What is the SMILES notation for 1-hexa-1,3,5-triynyl-4-methylcyclohexane?
The canonical SMILES for 1-hexa-1,3,5-triynyl-4-methylcyclohexane is C#CC#CC#CC1CCC(C)CC1.
What is the InChIKey of 1-hexa-1,3,5-triynyl-4-methylcyclohexane?
The InChIKey is NCYCIQRNOJZOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h1,12-13H,8-11H2,2H3.
What are the key properties of 1-hexa-1,3,5-triynyl-4-methylcyclohexane?
1-hexa-1,3,5-triynyl-4-methylcyclohexane has a molecular weight of 170.25 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-1,3,5-triynyl-4-methylcyclohexane is sourced from PubChem (CID 58711190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).