14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate

C19H24O3 — CID 73196738

IUPAC14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
SMILESCCCC(O)C=CC=CC=CC#CC#CCCCOC(C)=O
InChIInChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3
InChIKeyOHFODISPAOYBLZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.17
Rot. Bonds8

About 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate

14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate (PubChem CID 73196738) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate.

Molecular Properties

Compound Name14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
PubChem CID73196738
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
SMILESCCCC(O)C=CC=CC=CC#CC#CCCCOC(C)=O
InChIInChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3
InChIKeyOHFODISPAOYBLZ-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
The IUPAC name of 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate (CID 73196738) is 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate.
What is the SMILES notation for 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
The canonical SMILES for 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate is CCCC(O)C=CC=CC=CC#CC#CCCCOC(C)=O.
What is the InChIKey of 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
The InChIKey is OHFODISPAOYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3.
What are the key properties of 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate has a molecular weight of 300.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate is sourced from PubChem (CID 73196738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).