[(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate

C19H24O3 — CID 11779567

IUPAC[(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate
SMILESC=CCCCCC/C=C\[C@H](O)C#CC#C[C@H](C=C)OC(C)=O
InChIInChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3/b14-11-/t18-,19-/m0/s1
InChIKeyXLZZUDXEHSVXOR-ZUKORNFRSA-N
MW300.40 g/mol
LogP3.16
Rot. Bonds9

About [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate

[(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate (PubChem CID 11779567) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate
PubChem CID11779567
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate
SMILESC=CCCCCC/C=C\[C@H](O)C#CC#C[C@H](C=C)OC(C)=O
InChIInChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3/b14-11-/t18-,19-/m0/s1
InChIKeyXLZZUDXEHSVXOR-ZUKORNFRSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate?
The IUPAC name of [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate (CID 11779567) is [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate?
The canonical SMILES for [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate is C=CCCCCC/C=C\[C@H](O)C#CC#C[C@H](C=C)OC(C)=O.
What is the InChIKey of [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate?
The InChIKey is XLZZUDXEHSVXOR-ZUKORNFRSA-N. The full InChI is InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3/b14-11-/t18-,19-/m0/s1.
What are the key properties of [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate?
[(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate has a molecular weight of 300.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate is sourced from PubChem (CID 11779567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).