[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate

C24H34O4 — CID 71745532

IUPAC[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
SMILESC#C[C@@H](/C=C/CCCCCCCCCC/C=C/[C@H](C#C)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O4/c1-5-23(27-21(3)25)19-17-15-13-11-9-7-8-10-12-14-16-18-20-24(6-2)28-22(4)26/h1-2,17-20,23-24H,7-16H2,3-4H3/b19-17+,20-18+/t23-,24-/m0/s1
InChIKeyVEKIJJQSZPGNBV-NXQTXSFHSA-N
MW386.53 g/mol
LogP5.13
Rot. Bonds15

About [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate

[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate (PubChem CID 71745532) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
PubChem CID71745532
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
SMILESC#C[C@@H](/C=C/CCCCCCCCCC/C=C/[C@H](C#C)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O4/c1-5-23(27-21(3)25)19-17-15-13-11-9-7-8-10-12-14-16-18-20-24(6-2)28-22(4)26/h1-2,17-20,23-24H,7-16H2,3-4H3/b19-17+,20-18+/t23-,24-/m0/s1
InChIKeyVEKIJJQSZPGNBV-NXQTXSFHSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate with MolForge

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Related Compounds

(E,Z)-2,13-Octadecadienyl acetate
CID 5363215
Falcarindiol 3-acetate
CID 131751532
[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 71747207
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568
(2E,4E,9Z)-heptadecatriene-6-yn-1-yl acetate
CID 44613435
(2Z,13Z)-octadecadienyl acetate
CID 6440779
2,13-Octadecadien-1-ol, 1-acetate, (2Z,13Z)-
CID 158924
[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
CID 122184839
[(3S,8S,9Z)-3-hydroxyheptadeca-9,16-dien-4,6-diyn-8-yl] acetate
CID 164624392
[(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate
CID 164621413
Gymnasterkoreayne D
CID 9972025
Gymnasterkoreayne C
CID 11779567

Frequently Asked Questions

What is the IUPAC name of [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The IUPAC name of [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate (CID 71745532) is [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate.
What is the SMILES notation for [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The canonical SMILES for [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate is C#C[C@@H](/C=C/CCCCCCCCCC/C=C/[C@H](C#C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The InChIKey is VEKIJJQSZPGNBV-NXQTXSFHSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-23(27-21(3)25)19-17-15-13-11-9-7-8-10-12-14-16-18-20-24(6-2)28-22(4)26/h1-2,17-20,23-24H,7-16H2,3-4H3/b19-17+,20-18+/t23-,24-/m0/s1.
What are the key properties of [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate has a molecular weight of 386.53 g/mol, XLogP of 5.13, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate is sourced from PubChem (CID 71745532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).