octadec-17-en-9,11,13-triynoic acid

C18H22O2 — CID 10730773

IUPACoctadec-17-en-9,11,13-triynoic acid
SMILESC=CCCC#CC#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-4,11-17H2,(H,19,20)
InChIKeyYESBZXSFUYCBEH-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.78
Rot. Bonds9

About octadec-17-en-9,11,13-triynoic acid

octadec-17-en-9,11,13-triynoic acid (PubChem CID 10730773) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is octadec-17-en-9,11,13-triynoic acid.

Molecular Properties

Compound Nameoctadec-17-en-9,11,13-triynoic acid
PubChem CID10730773
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Nameoctadec-17-en-9,11,13-triynoic acid
SMILESC=CCCC#CC#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-4,11-17H2,(H,19,20)
InChIKeyYESBZXSFUYCBEH-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadec-17-en-9,11,13-triynoic acid?
The IUPAC name of octadec-17-en-9,11,13-triynoic acid (CID 10730773) is octadec-17-en-9,11,13-triynoic acid.
What is the SMILES notation for octadec-17-en-9,11,13-triynoic acid?
The canonical SMILES for octadec-17-en-9,11,13-triynoic acid is C=CCCC#CC#CC#CCCCCCCCC(=O)O.
What is the InChIKey of octadec-17-en-9,11,13-triynoic acid?
The InChIKey is YESBZXSFUYCBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-4,11-17H2,(H,19,20).
What are the key properties of octadec-17-en-9,11,13-triynoic acid?
octadec-17-en-9,11,13-triynoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-17-en-9,11,13-triynoic acid is sourced from PubChem (CID 10730773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).