heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane

C37H46 — CID 159743950

IUPACheptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C20H42.C17H4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h20H,4-19H2,1-3H3;1H,2H3
InChIKeyNCUSENNPGPUICG-UHFFFAOYSA-N
MW490.78 g/mol
LogP8.57
Rot. Bonds16

About heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane

heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane (PubChem CID 159743950) has the molecular formula C37H46 and a molecular weight of 490.78 g/mol. Its IUPAC name is heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane.

Molecular Properties

Compound Nameheptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane
PubChem CID159743950
Molecular FormulaC37H46
Molecular Weight490.78 g/mol
Exact Mass490.36
IUPAC Nameheptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C20H42.C17H4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h20H,4-19H2,1-3H3;1H,2H3
InChIKeyNCUSENNPGPUICG-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
CID 159623908
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2-methyloctacosane
CID 519147
alumane;2-methyldecane
CID 174844655
2-methylnonane;heptahydrofluoride
CID 160801749
methane;2-methylicosane
CID 157337652
azane;2-methyloctadecane
CID 175414560
2-methylheptadecane;hydrobromide
CID 174866228
2-methyltricosane;hydrate
CID 172783998
ethane;2-methyloctane;pentane
CID 144527652

Frequently Asked Questions

What is the IUPAC name of heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane?
The IUPAC name of heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane (CID 159743950) is heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane.
What is the SMILES notation for heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane?
The canonical SMILES for heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane is C#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane?
The InChIKey is NCUSENNPGPUICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.C17H4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h20H,4-19H2,1-3H3;1H,2H3.
What are the key properties of heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane?
heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane has a molecular weight of 490.78 g/mol, XLogP of 8.57, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane is sourced from PubChem (CID 159743950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).