[(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate

C19H28O3 — CID 162926963

IUPAC[(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate
SMILESCCCCCCC[C@@H](O)/C=C/C#CC#CCCCOC(C)=O
InChIInChI=1S/C19H28O3/c1-3-4-5-9-12-15-19(21)16-13-10-7-6-8-11-14-17-22-18(2)20/h13,16,19,21H,3-5,9,11-12,14-15,17H2,1-2H3/b16-13+/t19-/m1/s1
InChIKeyAUTVTNCDYFBFDW-NRMGUKERSA-N
MW304.43 g/mol
LogP3.61
Rot. Bonds10

About [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate

[(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate (PubChem CID 162926963) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate
PubChem CID162926963
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate
SMILESCCCCCCC[C@@H](O)/C=C/C#CC#CCCCOC(C)=O
InChIInChI=1S/C19H28O3/c1-3-4-5-9-12-15-19(21)16-13-10-7-6-8-11-14-17-22-18(2)20/h13,16,19,21H,3-5,9,11-12,14-15,17H2,1-2H3/b16-13+/t19-/m1/s1
InChIKeyAUTVTNCDYFBFDW-NRMGUKERSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate?
The IUPAC name of [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate (CID 162926963) is [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate.
What is the SMILES notation for [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate?
The canonical SMILES for [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate is CCCCCCC[C@@H](O)/C=C/C#CC#CCCCOC(C)=O.
What is the InChIKey of [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate?
The InChIKey is AUTVTNCDYFBFDW-NRMGUKERSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-9-12-15-19(21)16-13-10-7-6-8-11-14-17-22-18(2)20/h13,16,19,21H,3-5,9,11-12,14-15,17H2,1-2H3/b16-13+/t19-/m1/s1.
What are the key properties of [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate?
[(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate has a molecular weight of 304.43 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,10R)-10-hydroxyheptadec-8-en-4,6-diynyl] acetate is sourced from PubChem (CID 162926963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).