(17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne

C83H12 — CID 170937975

IUPAC(17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#C/C(C(=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)C#CC#CC#CC#CC#CC#CC)=C(/C#CC#CC#CC#CC#CC#CC#CC#CC)C#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C83H12/c1-6-11-16-21-26-31-36-40-43-44-46-49-54-59-64-69-74-79-82(78-73-68-63-58-53-48-45-41-37-32-27-22-17-12-7-2)83(80-75-70-65-60-55-50-42-38-33-28-23-18-13-8-3)81(76-71-66-61-56-51-35-30-25-20-15-10-5)77-72-67-62-57-52-47-39-34-29-24-19-14-9-4/h3H,4H2,1-2,5H3/b83-82+
InChIKeyMKCAFRSBMHZFEW-ZYOFINJNSA-N
MW1009.01 g/mol
LogP4.81
Rot. Bonds1

About (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne

(17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne (PubChem CID 170937975) has the molecular formula C83H12 and a molecular weight of 1009.01 g/mol. Its IUPAC name is (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne.

Molecular Properties

Compound Name(17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne
PubChem CID170937975
Molecular FormulaC83H12
Molecular Weight1009.01 g/mol
Exact Mass1008.09
IUPAC Name(17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#C/C(C(=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)C#CC#CC#CC#CC#CC#CC)=C(/C#CC#CC#CC#CC#CC#CC#CC#CC)C#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C83H12/c1-6-11-16-21-26-31-36-40-43-44-46-49-54-59-64-69-74-79-82(78-73-68-63-58-53-48-45-41-37-32-27-22-17-12-7-2)83(80-75-70-65-60-55-50-42-38-33-28-23-18-13-8-3)81(76-71-66-61-56-51-35-30-25-20-15-10-5)77-72-67-62-57-52-47-39-34-29-24-19-14-9-4/h3H,4H2,1-2,5H3/b83-82+
InChIKeyMKCAFRSBMHZFEW-ZYOFINJNSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms83
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001009.01
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne?
The IUPAC name of (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne (CID 170937975) is (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne.
What is the SMILES notation for (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne?
The canonical SMILES for (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne is C#CC#CC#CC#CC#CC#CC#CC#C/C(C(=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)C#CC#CC#CC#CC#CC#CC)=C(/C#CC#CC#CC#CC#CC#CC#CC#CC)C#CC#CC#CC#CC#CC#CC#CC#CC#CC.
What is the InChIKey of (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne?
The InChIKey is MKCAFRSBMHZFEW-ZYOFINJNSA-N. The full InChI is InChI=1S/C83H12/c1-6-11-16-21-26-31-36-40-43-44-46-49-54-59-64-69-74-79-82(78-73-68-63-58-53-48-45-41-37-32-27-22-17-12-7-2)83(80-75-70-65-60-55-50-42-38-33-28-23-18-13-8-3)81(76-71-66-61-56-51-35-30-25-20-15-10-5)77-72-67-62-57-52-47-39-34-29-24-19-14-9-4/h3H,4H2,1-2,5H3/b83-82+.
What are the key properties of (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne?
(17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne has a molecular weight of 1009.01 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-18-heptadeca-1,3,5,7,9,11,13,15-octaynyl-17-hexadeca-1,3,5,7,9,11,13,15-octaynyl-16-trideca-1,3,5,7,9,11-hexaynylheptatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29,31,33,35-nonayne is sourced from PubChem (CID 170937975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).