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

C24H34O4 — CID 10883568

IUPAC[(3S,4E,16E,18S)-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-/m1/s1
InChIKeyVEKIJJQSZPGNBV-ZBZQUDOHSA-N
MW386.53 g/mol
LogP5.13
Rot. Bonds15

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

[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate (PubChem CID 10883568) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
PubChem CID10883568
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(3S,4E,16E,18S)-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-/m1/s1
InChIKeyVEKIJJQSZPGNBV-ZBZQUDOHSA-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'}

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Related Compounds

[(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate
CID 134889940
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162915818
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
(E,3S)-henicos-4-en-1-yn-3-ol
CID 5469782
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
icosa-4,13-dien-1-yn-3-ol
CID 163112599

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The IUPAC name of [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate (CID 10883568) is [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate.
What is the SMILES notation for [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The canonical SMILES for [(3S,4E,16E,18S)-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 [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The InChIKey is VEKIJJQSZPGNBV-ZBZQUDOHSA-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-/m1/s1.
What are the key properties of [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
[(3S,4E,16E,18S)-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 [(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate is sourced from PubChem (CID 10883568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).