[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate

C19H28O4 — CID 163057510

IUPAC[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)C#CC#CCCC
InChIInChI=1S/C19H28O4/c1-4-6-8-10-12-14-17(21)19(22)18(23-16(3)20)15-13-11-9-7-5-2/h5,17-19,21-22H,2,4,6-7,9,11,13,15H2,1,3H3/t17-,18+,19+/m1/s1
InChIKeyMLZOGDXJUCWBRY-QYZOEREBSA-N
MW320.43 g/mol
LogP2.58
Rot. Bonds10

About [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate

[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate (PubChem CID 163057510) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
PubChem CID163057510
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)C#CC#CCCC
InChIInChI=1S/C19H28O4/c1-4-6-8-10-12-14-17(21)19(22)18(23-16(3)20)15-13-11-9-7-5-2/h5,17-19,21-22H,2,4,6-7,9,11,13,15H2,1,3H3/t17-,18+,19+/m1/s1
InChIKeyMLZOGDXJUCWBRY-QYZOEREBSA-N
XLogP2.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.58
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 [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
The IUPAC name of [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate (CID 163057510) is [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate.
What is the SMILES notation for [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
The canonical SMILES for [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate is C=CCCCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)C#CC#CCCC.
What is the InChIKey of [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
The InChIKey is MLZOGDXJUCWBRY-QYZOEREBSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-6-8-10-12-14-17(21)19(22)18(23-16(3)20)15-13-11-9-7-5-2/h5,17-19,21-22H,2,4,6-7,9,11,13,15H2,1,3H3/t17-,18+,19+/m1/s1.
What are the key properties of [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate has a molecular weight of 320.43 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate is sourced from PubChem (CID 163057510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).