[(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate

C19H32O3 — CID 163018164

IUPAC[(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@@H](O)C/C=C\C/C=C\CC
InChIInChI=1S/C19H32O3/c1-4-6-8-10-12-13-15-18(21)19(22-17(3)20)16-14-11-9-7-5-2/h5-6,8,12-13,18-19,21H,2,4,7,9-11,14-16H2,1,3H3/b8-6-,13-12-/t18-,19-/m0/s1
InChIKeyRSVGLGCOMGQPBO-SXGROOGQSA-N
MW308.46 g/mol
LogP4.72
Rot. Bonds13

About [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate

[(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate (PubChem CID 163018164) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate
PubChem CID163018164
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name[(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@@H](O)C/C=C\C/C=C\CC
InChIInChI=1S/C19H32O3/c1-4-6-8-10-12-13-15-18(21)19(22-17(3)20)16-14-11-9-7-5-2/h5-6,8,12-13,18-19,21H,2,4,7,9-11,14-16H2,1,3H3/b8-6-,13-12-/t18-,19-/m0/s1
InChIKeyRSVGLGCOMGQPBO-SXGROOGQSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate?
The IUPAC name of [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate (CID 163018164) is [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate.
What is the SMILES notation for [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate?
The canonical SMILES for [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate is C=CCCCCC[C@H](OC(C)=O)[C@@H](O)C/C=C\C/C=C\CC.
What is the InChIKey of [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate?
The InChIKey is RSVGLGCOMGQPBO-SXGROOGQSA-N. The full InChI is InChI=1S/C19H32O3/c1-4-6-8-10-12-13-15-18(21)19(22-17(3)20)16-14-11-9-7-5-2/h5-6,8,12-13,18-19,21H,2,4,7,9-11,14-16H2,1,3H3/b8-6-,13-12-/t18-,19-/m0/s1.
What are the key properties of [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate?
[(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate has a molecular weight of 308.46 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate is sourced from PubChem (CID 163018164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).