[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate

C19H26O3 — CID 131751532

IUPAC[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
SMILESC=CC(C#CC#CC(O)/C=C/CCCCCCC)OC(C)=O
InChIInChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+
InChIKeyUZDRBZORBWOTCF-SDNWHVSQSA-N
MW302.41 g/mol
LogP3.39
Rot. Bonds9

About [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate

[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate (PubChem CID 131751532) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
PubChem CID131751532
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
SMILESC=CC(C#CC#CC(O)/C=C/CCCCCCC)OC(C)=O
InChIInChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+
InChIKeyUZDRBZORBWOTCF-SDNWHVSQSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.39
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 [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] 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

3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
(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
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
(8S)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CID 162870727
[(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
(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol
CID 95359688
(3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol
CID 10553404
(Z)-1-bromododec-4-en-1-yn-3-ol
CID 134856436
3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162915818

Frequently Asked Questions

What is the IUPAC name of [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate?
The IUPAC name of [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate (CID 131751532) is [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate.
What is the SMILES notation for [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate?
The canonical SMILES for [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate is C=CC(C#CC#CC(O)/C=C/CCCCCCC)OC(C)=O.
What is the InChIKey of [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate?
The InChIKey is UZDRBZORBWOTCF-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+.
What are the key properties of [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate?
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate has a molecular weight of 302.41 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate is sourced from PubChem (CID 131751532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).