2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate

C21H32O4 — CID 71462950

IUPAC2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate
SMILESCCCC/C=C/C#CC#CCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-6,20,22-23H,2-4,11-19H2,1H3/b6-5+
InChIKeyGAWUOGRKCBFNIA-AATRIKPKSA-N
MW348.48 g/mol
LogP3.37
Rot. Bonds13

About 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate

2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate (PubChem CID 71462950) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate
PubChem CID71462950
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate
SMILESCCCC/C=C/C#CC#CCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-6,20,22-23H,2-4,11-19H2,1H3/b6-5+
InChIKeyGAWUOGRKCBFNIA-AATRIKPKSA-N
XLogP3.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate (CID 71462950) is 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate is CCCC/C=C/C#CC#CCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate?
The InChIKey is GAWUOGRKCBFNIA-AATRIKPKSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-6,20,22-23H,2-4,11-19H2,1H3/b6-5+.
What are the key properties of 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate?
2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate has a molecular weight of 348.48 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-octadec-13-en-9,11-diynoate is sourced from PubChem (CID 71462950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).