dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate

C47H48O4 — CID 159577279

IUPACdodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate
SMILESC#CCC#CCC#CCCC(=O)OC.CCC#CCC#CCC#CCC.CCC#CCC#CCC#CCC#CCC#CCC#CCCC(=O)OC
InChIInChI=1S/C23H22O2.C12H12O2.C12H14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2;1-3-4-5-6-7-8-9-10-11-12(13)14-2;1-3-5-7-9-11-12-10-8-6-4-2/h3,6,9,12,15,18,21-22H2,1-2H3;1H,4,7,10-11H2,2H3;3-4,9-10H2,1-2H3
InChIKeyMIOKIJOWWOMUST-UHFFFAOYSA-N
MW676.90 g/mol
LogP7.28
Rot. Bonds4

About dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate

dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate (PubChem CID 159577279) has the molecular formula C47H48O4 and a molecular weight of 676.90 g/mol. Its IUPAC name is dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate.

Molecular Properties

Compound Namedodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate
PubChem CID159577279
Molecular FormulaC47H48O4
Molecular Weight676.90 g/mol
Exact Mass676.36
IUPAC Namedodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate
SMILESC#CCC#CCC#CCCC(=O)OC.CCC#CCC#CCC#CCC.CCC#CCC#CCC#CCC#CCC#CCC#CCCC(=O)OC
InChIInChI=1S/C23H22O2.C12H12O2.C12H14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2;1-3-4-5-6-7-8-9-10-11-12(13)14-2;1-3-5-7-9-11-12-10-8-6-4-2/h3,6,9,12,15,18,21-22H2,1-2H3;1H,4,7,10-11H2,2H3;3-4,9-10H2,1-2H3
InChIKeyMIOKIJOWWOMUST-UHFFFAOYSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl 9-hydroxynona-4,7-diynoate
CID 11275374
dimethyl oct-4-ynedioate
CID 10954517
trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
CID 169441177
4-O-but-3-ynyl 1-O-methyl butanedioate
CID 102416271
methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate
CID 11483975
methyl (Z)-pentacos-8-en-4-ynoate
CID 10715458
methyl 3-[but-3-ynyl(ethyl)amino]propanoate
CID 62027913
methyl octadec-9-ynoate
CID 534587
octa-1,5-diyne
CID 522621
tricosa-2,5,8,11,14,17,20-heptayn-1-ol
CID 125325775
sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate
CID 159019108

Frequently Asked Questions

What is the IUPAC name of dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate?
The IUPAC name of dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate (CID 159577279) is dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate.
What is the SMILES notation for dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate?
The canonical SMILES for dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate is C#CCC#CCC#CCCC(=O)OC.CCC#CCC#CCC#CCC.CCC#CCC#CCC#CCC#CCC#CCC#CCCC(=O)OC.
What is the InChIKey of dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate?
The InChIKey is MIOKIJOWWOMUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2.C12H12O2.C12H14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2;1-3-4-5-6-7-8-9-10-11-12(13)14-2;1-3-5-7-9-11-12-10-8-6-4-2/h3,6,9,12,15,18,21-22H2,1-2H3;1H,4,7,10-11H2,2H3;3-4,9-10H2,1-2H3.
What are the key properties of dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate?
dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate has a molecular weight of 676.90 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate is sourced from PubChem (CID 159577279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).