(E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid

C18H22O3 — CID 10016854

IUPAC(E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid
SMILESC[C@H](O)/C=C/C#CC#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C18H22O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h13,15,17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/b15-13+/t17-/m0/s1
InChIKeyUQORHUYKZNBNLF-VOGRQWBCSA-N
MW286.37 g/mol
LogP2.75
Rot. Bonds8

About (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid

(E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid (PubChem CID 10016854) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid.

Molecular Properties

Compound Name(E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid
PubChem CID10016854
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid
SMILESC[C@H](O)/C=C/C#CC#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C18H22O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h13,15,17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/b15-13+/t17-/m0/s1
InChIKeyUQORHUYKZNBNLF-VOGRQWBCSA-N
XLogP2.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid?
The IUPAC name of (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid (CID 10016854) is (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid.
What is the SMILES notation for (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid?
The canonical SMILES for (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid is C[C@H](O)/C=C/C#CC#CC#CCCCCCCCC(=O)O.
What is the InChIKey of (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid?
The InChIKey is UQORHUYKZNBNLF-VOGRQWBCSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h13,15,17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/b15-13+/t17-/m0/s1.
What are the key properties of (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid?
(E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid is sourced from PubChem (CID 10016854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).