[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate

C20H28O4 — CID 38355100

IUPAC[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate
SMILESC=C[C@H](O)C#CC#CCCCCCCC/C=C\[C@@H](O)COC(C)=O
InChIInChI=1S/C20H28O4/c1-3-19(22)15-13-11-9-7-5-4-6-8-10-12-14-16-20(23)17-24-18(2)21/h3,14,16,19-20,22-23H,1,4-8,10,12,17H2,2H3/b16-14-/t19-,20+/m0/s1
InChIKeyQOFRZLPEVGHKCQ-TVUWTRKXSA-N
MW332.44 g/mol
LogP2.75
Rot. Bonds11

About [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate

[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate (PubChem CID 38355100) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate.

Molecular Properties

Compound Name[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate
PubChem CID38355100
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate
SMILESC=C[C@H](O)C#CC#CCCCCCCC/C=C\[C@@H](O)COC(C)=O
InChIInChI=1S/C20H28O4/c1-3-19(22)15-13-11-9-7-5-4-6-8-10-12-14-16-20(23)17-24-18(2)21/h3,14,16,19-20,22-23H,1,4-8,10,12,17H2,2H3/b16-14-/t19-,20+/m0/s1
InChIKeyQOFRZLPEVGHKCQ-TVUWTRKXSA-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 [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate with MolForge

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Related Compounds

[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 54413553
[(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
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
CID 102004534
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
(8S)-heptadec-9-en-4,6-diyne-1,8-diol
CID 163003723
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol
CID 162983421
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284

Frequently Asked Questions

What is the IUPAC name of [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate?
The IUPAC name of [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate (CID 38355100) is [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate.
What is the SMILES notation for [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate?
The canonical SMILES for [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate is C=C[C@H](O)C#CC#CCCCCCCC/C=C\[C@@H](O)COC(C)=O.
What is the InChIKey of [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate?
The InChIKey is QOFRZLPEVGHKCQ-TVUWTRKXSA-N. The full InChI is InChI=1S/C20H28O4/c1-3-19(22)15-13-11-9-7-5-4-6-8-10-12-14-16-20(23)17-24-18(2)21/h3,14,16,19-20,22-23H,1,4-8,10,12,17H2,2H3/b16-14-/t19-,20+/m0/s1.
What are the key properties of [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate?
[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-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 [(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate is sourced from PubChem (CID 38355100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).