hepta-1,3,5-triyne;methylcyclododecane

C20H30 — CID 167645200

IUPAChepta-1,3,5-triyne;methylcyclododecane
SMILESC#CC#CC#CC.CC1CCCCCCCCCCC1
InChIInChI=1S/C13H26.C7H4/c1-13-11-9-7-5-3-2-4-6-8-10-12-13;1-3-5-7-6-4-2/h13H,2-12H2,1H3;1H,2H3
InChIKeyPTOVYXFJDMFEQL-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.57
Rot. Bonds

About hepta-1,3,5-triyne;methylcyclododecane

hepta-1,3,5-triyne;methylcyclododecane (PubChem CID 167645200) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is hepta-1,3,5-triyne;methylcyclododecane.

Molecular Properties

Compound Namehepta-1,3,5-triyne;methylcyclododecane
PubChem CID167645200
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Namehepta-1,3,5-triyne;methylcyclododecane
SMILESC#CC#CC#CC.CC1CCCCCCCCCCC1
InChIInChI=1S/C13H26.C7H4/c1-13-11-9-7-5-3-2-4-6-8-10-12-13;1-3-5-7-6-4-2/h13H,2-12H2,1H3;1H,2H3
InChIKeyPTOVYXFJDMFEQL-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.57
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

cyclohexanol;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methylcyclohexane
CID 91468755
trioctacontahecta-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-hennonacontayne
CID 123903033
hentetracontadicta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,221,223,225,227,229,231,233,235,237,239-icosahectayne
CID 59401162
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668
heptanonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195-octanonacontayne
CID 140801165
pentaoctaconta-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-dotetracontayne
CID 58245595
tritriacontahecta-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-hexahexacontayne
CID 58354339
nona-1,3,5,7-tetrayne;2,2,3-trimethyloxirane
CID 90705572
cyclopropane;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 91199081
cyclohexane;methylcyclopentane
CID 20788572
1,6-dimethylcycloundecane
CID 91298161
1-butyl-2-methylpiperidine;nona-1,3,5,7-tetrayne
CID 167639028

Frequently Asked Questions

What is the IUPAC name of hepta-1,3,5-triyne;methylcyclododecane?
The IUPAC name of hepta-1,3,5-triyne;methylcyclododecane (CID 167645200) is hepta-1,3,5-triyne;methylcyclododecane.
What is the SMILES notation for hepta-1,3,5-triyne;methylcyclododecane?
The canonical SMILES for hepta-1,3,5-triyne;methylcyclododecane is C#CC#CC#CC.CC1CCCCCCCCCCC1.
What is the InChIKey of hepta-1,3,5-triyne;methylcyclododecane?
The InChIKey is PTOVYXFJDMFEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26.C7H4/c1-13-11-9-7-5-3-2-4-6-8-10-12-13;1-3-5-7-6-4-2/h13H,2-12H2,1H3;1H,2H3.
What are the key properties of hepta-1,3,5-triyne;methylcyclododecane?
hepta-1,3,5-triyne;methylcyclododecane has a molecular weight of 270.46 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3,5-triyne;methylcyclododecane is sourced from PubChem (CID 167645200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).