[(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate

C20H30O4 — CID 6474835

IUPAC[(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate
SMILESCC[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCOC(C)=O
InChIInChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1
InChIKeySBFJUILRJBSVAL-HAGSVXFXSA-N
MW334.46 g/mol
LogP2.97
Rot. Bonds11

About [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate

[(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate (PubChem CID 6474835) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate.

Molecular Properties

Compound Name[(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate
PubChem CID6474835
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate
SMILESCC[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCOC(C)=O
InChIInChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1
InChIKeySBFJUILRJBSVAL-HAGSVXFXSA-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': '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 [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate?
The IUPAC name of [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate (CID 6474835) is [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate.
What is the SMILES notation for [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate?
The canonical SMILES for [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate is CC[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCOC(C)=O.
What is the InChIKey of [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate?
The InChIKey is SBFJUILRJBSVAL-HAGSVXFXSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1.
What are the key properties of [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate?
[(Z,11S,16S)-11,16-dihydroxyoctadec-9-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 [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate is sourced from PubChem (CID 6474835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).