[(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate

C21H36O4 — CID 134594541

IUPAC[(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate
SMILESCC/C=C/CCCCCCCCC/C=C/C(=O)CC(O)COC(C)=O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h4-5,15-16,21,24H,3,6-14,17-18H2,1-2H3/b5-4+,16-15+
InChIKeyMYFQKXPELFRJRW-NVYONWKRSA-N
MW352.52 g/mol
LogP4.90
Rot. Bonds16

About [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate

[(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate (PubChem CID 134594541) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate.

Molecular Properties

Compound Name[(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate
PubChem CID134594541
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate
SMILESCC/C=C/CCCCCCCCC/C=C/C(=O)CC(O)COC(C)=O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h4-5,15-16,21,24H,3,6-14,17-18H2,1-2H3/b5-4+,16-15+
InChIKeyMYFQKXPELFRJRW-NVYONWKRSA-N
XLogP4.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate
CID 171120964
[(2E,10E)-trideca-2,10-dienyl] acetate
CID 89409048
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
CID 100993554
(E)-1,2-dihydroxyhenicos-5-en-4-one
CID 44612157
(2-hydroxy-4-oxoheptadec-16-enyl) acetate
CID 56968446
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
[(2R)-3-acetyloxy-2-hydroxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157005144
[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
CID 170896718
(2E,8Z)-undeca-2,8-dienamide
CID 87669666
icosa-2,17-dienoic acid
CID 173056389
[3-acetyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 171758224

Frequently Asked Questions

What is the IUPAC name of [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate?
The IUPAC name of [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate (CID 134594541) is [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate.
What is the SMILES notation for [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate?
The canonical SMILES for [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate is CC/C=C/CCCCCCCCC/C=C/C(=O)CC(O)COC(C)=O.
What is the InChIKey of [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate?
The InChIKey is MYFQKXPELFRJRW-NVYONWKRSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h4-5,15-16,21,24H,3,6-14,17-18H2,1-2H3/b5-4+,16-15+.
What are the key properties of [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate?
[(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate has a molecular weight of 352.52 g/mol, XLogP of 4.90, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate is sourced from PubChem (CID 134594541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).