[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate

C20H28O4 — CID 54413553

IUPAC[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
SMILESC=C[C@@H](O)C#CC#C[C@@H](O)C=CCCCCCCCCOC(C)=O
InChIInChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/t19-,20+/m1/s1
InChIKeyVVURZXYIXNNJCG-UXHICEINSA-N
MW332.44 g/mol
LogP2.75
Rot. Bonds11

About [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate

[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate (PubChem CID 54413553) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate.

Molecular Properties

Compound Name[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
PubChem CID54413553
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
SMILESC=C[C@@H](O)C#CC#C[C@@H](O)C=CCCCCCCCCOC(C)=O
InChIInChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/t19-,20+/m1/s1
InChIKeyVVURZXYIXNNJCG-UXHICEINSA-N
XLogP2.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.75
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'}

Analyze [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate with MolForge

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Related Compounds

[(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 11652871
[(9E,11R,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 86311070
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate
CID 38355100
(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
CID 102004534
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
[(Z,8R)-8-methyldec-6-enyl] acetate
CID 134900865
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
7-methyloct-5-enyl acetate
CID 146842876

Frequently Asked Questions

What is the IUPAC name of [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate?
The IUPAC name of [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate (CID 54413553) is [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate.
What is the SMILES notation for [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate?
The canonical SMILES for [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate is C=C[C@@H](O)C#CC#C[C@@H](O)C=CCCCCCCCCOC(C)=O.
What is the InChIKey of [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate?
The InChIKey is VVURZXYIXNNJCG-UXHICEINSA-N. The full InChI is InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/t19-,20+/m1/s1.
What are the key properties of [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate?
[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate has a molecular weight of 332.44 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate is sourced from PubChem (CID 54413553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).