3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate

C19H24O3 — CID 162969617

IUPAC3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
SMILESC=CCCCCCC=CC(C#CC#CC(O)C=C)OC(C)=O
InChIInChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3
InChIKeyMMRIWXRWXAPEDX-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.16
Rot. Bonds9

About 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate

3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate (PubChem CID 162969617) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate.

Molecular Properties

Compound Name3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
PubChem CID162969617
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
SMILESC=CCCCCCC=CC(C#CC#CC(O)C=C)OC(C)=O
InChIInChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3
InChIKeyMMRIWXRWXAPEDX-UHFFFAOYSA-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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Related Compounds

[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162915818
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 54413553
[(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 11652871
[(9E,11R,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 86311070
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
[(2R,3Z,16S)-2,16-dihydroxyoctadeca-3,17-dien-12,14-diynyl] acetate
CID 38355100
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568
(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
CID 102004534

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
The IUPAC name of 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate (CID 162969617) is 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate.
What is the SMILES notation for 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
The canonical SMILES for 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate is C=CCCCCCC=CC(C#CC#CC(O)C=C)OC(C)=O.
What is the InChIKey of 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
The InChIKey is MMRIWXRWXAPEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3.
What are the key properties of 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-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 3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate is sourced from PubChem (CID 162969617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).