[(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate

C20H30O4 — CID 53348971

IUPAC[(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate
SMILESCC[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCOC(C)=O
InChIInChI=1S/C20H30O4/c1-3-19(22)14-10-7-8-12-16-20(23)15-11-6-4-5-9-13-17-24-18(2)21/h12,16,19-20,22-23H,3-6,9,11,13,15,17H2,1-2H3/b16-12+/t19-,20+/m1/s1
InChIKeyAOKHCWHJBDFVGB-PZBSJLNOSA-N
MW334.46 g/mol
LogP2.97
Rot. Bonds11

About [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate

[(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate (PubChem CID 53348971) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate.

Molecular Properties

Compound Name[(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate
PubChem CID53348971
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate
SMILESCC[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCOC(C)=O
InChIInChI=1S/C20H30O4/c1-3-19(22)14-10-7-8-12-16-20(23)15-11-6-4-5-9-13-17-24-18(2)21/h12,16,19-20,22-23H,3-6,9,11,13,15,17H2,1-2H3/b16-12+/t19-,20+/m1/s1
InChIKeyAOKHCWHJBDFVGB-PZBSJLNOSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.97
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 [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate?
The IUPAC name of [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate (CID 53348971) is [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate.
What is the SMILES notation for [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate?
The canonical SMILES for [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate is CC[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCOC(C)=O.
What is the InChIKey of [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate?
The InChIKey is AOKHCWHJBDFVGB-PZBSJLNOSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-19(22)14-10-7-8-12-16-20(23)15-11-6-4-5-9-13-17-24-18(2)21/h12,16,19-20,22-23H,3-6,9,11,13,15,17H2,1-2H3/b16-12+/t19-,20+/m1/s1.
What are the key properties of [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate?
[(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate has a molecular weight of 334.46 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate is sourced from PubChem (CID 53348971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).