octadeca-6,9,12-triynoic acid

C18H24O2 — CID 5312682

IUPACoctadeca-6,9,12-triynoic acid
SMILESCCCCCC#CCC#CCC#CCCCCC(=O)O
InChIInChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11,14-17H2,1H3,(H,19,20)
InChIKeyQDRCSBBAKYSJAR-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.00
Rot. Bonds7

About octadeca-6,9,12-triynoic acid

octadeca-6,9,12-triynoic acid (PubChem CID 5312682) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is octadeca-6,9,12-triynoic acid.

Molecular Properties

Compound Nameoctadeca-6,9,12-triynoic acid
PubChem CID5312682
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Nameoctadeca-6,9,12-triynoic acid
SMILESCCCCCC#CCC#CCC#CCCCCC(=O)O
InChIInChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11,14-17H2,1H3,(H,19,20)
InChIKeyQDRCSBBAKYSJAR-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

octadeca-9,12-diynoic acid
CID 1931
icosa-5,11,14-triynoic acid
CID 3082413
dodec-6-ynoic acid
CID 5312609
octadeca-4,7-diynoic acid
CID 5312649
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
nonadeca-10,12-diynoic acid
CID 89160943
octadeca-8,10-diynoic acid
CID 5312666

Frequently Asked Questions

What is the IUPAC name of octadeca-6,9,12-triynoic acid?
The IUPAC name of octadeca-6,9,12-triynoic acid (CID 5312682) is octadeca-6,9,12-triynoic acid.
What is the SMILES notation for octadeca-6,9,12-triynoic acid?
The canonical SMILES for octadeca-6,9,12-triynoic acid is CCCCCC#CCC#CCC#CCCCCC(=O)O.
What is the InChIKey of octadeca-6,9,12-triynoic acid?
The InChIKey is QDRCSBBAKYSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11,14-17H2,1H3,(H,19,20).
What are the key properties of octadeca-6,9,12-triynoic acid?
octadeca-6,9,12-triynoic acid has a molecular weight of 272.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-6,9,12-triynoic acid is sourced from PubChem (CID 5312682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).