[(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate

C19H24O3 — CID 163030873

IUPAC[(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate
SMILESC=CCCCC[C@@H](O)/C=C/CC#CC#C/C=C\COC(C)=O
InChIInChI=1S/C19H24O3/c1-3-4-5-12-15-19(21)16-13-10-8-6-7-9-11-14-17-22-18(2)20/h3,11,13-14,16,19,21H,1,4-5,10,12,15,17H2,2H3/b14-11-,16-13+/t19-/m1/s1
InChIKeyZTWKZIUIWNKUJP-DIJMCWENSA-N
MW300.40 g/mol
LogP3.17
Rot. Bonds9

About [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate

[(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate (PubChem CID 163030873) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate
PubChem CID163030873
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate
SMILESC=CCCCC[C@@H](O)/C=C/CC#CC#C/C=C\COC(C)=O
InChIInChI=1S/C19H24O3/c1-3-4-5-12-15-19(21)16-13-10-8-6-7-9-11-14-17-22-18(2)20/h3,11,13-14,16,19,21H,1,4-5,10,12,15,17H2,2H3/b14-11-,16-13+/t19-/m1/s1
InChIKeyZTWKZIUIWNKUJP-DIJMCWENSA-N
XLogP3.17
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 ≤ 53.17
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'}

Analyze [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Hydroxyheptadeca-1-ene-4,6-diyn-3-yl acetate
CID 11702226
[(9Z,11S,16S)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 6474834
Oplopandiol Acetate
CID 6474835
Falcarindiol 3-acetate
CID 131751532
[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 71747207
[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
CID 44613553
1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
CID 11652871
14-Acetoxybupleurotoxin
CID 44613555
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol
CID 131752713
[(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] acetate
CID 15504763
(3E,5S,16R)-5-hydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
CID 135338051
[(9Z)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 10336877

Frequently Asked Questions

What is the IUPAC name of [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate?
The IUPAC name of [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate (CID 163030873) is [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate.
What is the SMILES notation for [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate?
The canonical SMILES for [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate is C=CCCCC[C@@H](O)/C=C/CC#CC#C/C=C\COC(C)=O.
What is the InChIKey of [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate?
The InChIKey is ZTWKZIUIWNKUJP-DIJMCWENSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-4-5-12-15-19(21)16-13-10-8-6-7-9-11-14-17-22-18(2)20/h3,11,13-14,16,19,21H,1,4-5,10,12,15,17H2,2H3/b14-11-,16-13+/t19-/m1/s1.
What are the key properties of [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate?
[(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate has a molecular weight of 300.40 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate is sourced from PubChem (CID 163030873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).