triaconta-14,16-diynal

C30H52O — CID 54246373

IUPACtriaconta-14,16-diynal
SMILESCCCCCCCCCCCCCC#CC#CCCCCCCCCCCCCC=O
InChIInChI=1S/C30H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-13,18-29H2,1H3
InChIKeyBUQGPCGSPWVOQH-UHFFFAOYSA-N
MW428.75 g/mol
LogP9.57
Rot. Bonds23

About triaconta-14,16-diynal

triaconta-14,16-diynal (PubChem CID 54246373) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is triaconta-14,16-diynal.

Molecular Properties

Compound Nametriaconta-14,16-diynal
PubChem CID54246373
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Nametriaconta-14,16-diynal
SMILESCCCCCCCCCCCCCC#CC#CCCCCCCCCCCCCC=O
InChIInChI=1S/C30H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-13,18-29H2,1H3
InChIKeyBUQGPCGSPWVOQH-UHFFFAOYSA-N
XLogP9.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 54454154
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CID 87656650
pentadec-4-ynal
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decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
ruthenium;tridecanal
CID 175429355
azane;octadecanal
CID 87079794
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
tricosa-2,4-diynal
CID 173210642
calcium;hydride;octanal
CID 173446851

Frequently Asked Questions

What is the IUPAC name of triaconta-14,16-diynal?
The IUPAC name of triaconta-14,16-diynal (CID 54246373) is triaconta-14,16-diynal.
What is the SMILES notation for triaconta-14,16-diynal?
The canonical SMILES for triaconta-14,16-diynal is CCCCCCCCCCCCCC#CC#CCCCCCCCCCCCCC=O.
What is the InChIKey of triaconta-14,16-diynal?
The InChIKey is BUQGPCGSPWVOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-13,18-29H2,1H3.
What are the key properties of triaconta-14,16-diynal?
triaconta-14,16-diynal has a molecular weight of 428.75 g/mol, XLogP of 9.57, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triaconta-14,16-diynal is sourced from PubChem (CID 54246373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).