dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one

C32H32O — CID 162497196

IUPACdotriaconta-16,18,20,22,24,26,28,30-octayn-15-one
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C32H32O/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h4,6,8,10,12,14,16,20,22,24,26,28,30H2,1-2H3
InChIKeyGAWYHCPJCAIIRY-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.69
Rot. Bonds13

About dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one

dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one (PubChem CID 162497196) has the molecular formula C32H32O and a molecular weight of 432.61 g/mol. Its IUPAC name is dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one.

Molecular Properties

Compound Namedotriaconta-16,18,20,22,24,26,28,30-octayn-15-one
PubChem CID162497196
Molecular FormulaC32H32O
Molecular Weight432.61 g/mol
Exact Mass432.25
IUPAC Namedotriaconta-16,18,20,22,24,26,28,30-octayn-15-one
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C32H32O/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h4,6,8,10,12,14,16,20,22,24,26,28,30H2,1-2H3
InChIKeyGAWYHCPJCAIIRY-UHFFFAOYSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one with MolForge

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Related Compounds

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CID 12537067
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CID 14798469
henicosanoyl cyanide
CID 54273514
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520986
dodeca-5,7-diyn-4-one
CID 125494229
9-hydroxydodec-7-yn-6-one
CID 10965448
[acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate
CID 160720484
[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane
CID 158210184
disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate
CID 59521410
henicosa-2,4,6,8,10,12,14-heptayne
CID 176741061
nonanoyl isothiocyanate
CID 19774855

Frequently Asked Questions

What is the IUPAC name of dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one?
The IUPAC name of dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one (CID 162497196) is dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one.
What is the SMILES notation for dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one?
The canonical SMILES for dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one is CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one?
The InChIKey is GAWYHCPJCAIIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h4,6,8,10,12,14,16,20,22,24,26,28,30H2,1-2H3.
What are the key properties of dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one?
dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one has a molecular weight of 432.61 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one is sourced from PubChem (CID 162497196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).