(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid

C20H36O5 — CID 54721862

IUPAC(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid
SMILESCCCCCCCCCCCCCC/C(C(=O)O)=C(\O)C(=O)OCC
InChIInChI=1S/C20H36O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(22)23)18(21)20(24)25-4-2/h21H,3-16H2,1-2H3,(H,22,23)/b18-17+
InChIKeyJFXBXELJZWCVEF-ISLYRVAYSA-N
MW356.50 g/mol
LogP5.54
Rot. Bonds16

About (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid

(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid (PubChem CID 54721862) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid.

Molecular Properties

Compound Name(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid
PubChem CID54721862
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid
SMILESCCCCCCCCCCCCCC/C(C(=O)O)=C(\O)C(=O)OCC
InChIInChI=1S/C20H36O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(22)23)18(21)20(24)25-4-2/h21H,3-16H2,1-2H3,(H,22,23)/b18-17+
InChIKeyJFXBXELJZWCVEF-ISLYRVAYSA-N
XLogP5.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.50
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid 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-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
ethyl 2-oxoheptanoate
CID 11745091
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
ethyl 2-methylideneicosanoate
CID 22336431
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
ethene;ethyl 2-methylideneoctanoate
CID 87556875

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid?
The IUPAC name of (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid (CID 54721862) is (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid.
What is the SMILES notation for (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid?
The canonical SMILES for (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid is CCCCCCCCCCCCCC/C(C(=O)O)=C(\O)C(=O)OCC.
What is the InChIKey of (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid?
The InChIKey is JFXBXELJZWCVEF-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(22)23)18(21)20(24)25-4-2/h21H,3-16H2,1-2H3,(H,22,23)/b18-17+.
What are the key properties of (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid?
(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid has a molecular weight of 356.50 g/mol, XLogP of 5.54, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid is sourced from PubChem (CID 54721862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).