(1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C29H44O4 — CID 58096738

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C29H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)33-28(26(3)4)29(31)32-6-2/h7-8,10-11,13-14,16-17,19-20,22-23,26,28H,5-6,9,12,15,18,21,24-25H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyDOPUGHZQOJRLGK-XTJKPUCJSA-N
MW456.67 g/mol
LogP7.60
Rot. Bonds18

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 58096738) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID58096738
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C29H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)33-28(26(3)4)29(31)32-6-2/h7-8,10-11,13-14,16-17,19-20,22-23,26,28H,5-6,9,12,15,18,21,24-25H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyDOPUGHZQOJRLGK-XTJKPUCJSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 58096738) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is DOPUGHZQOJRLGK-XTJKPUCJSA-N. The full InChI is InChI=1S/C29H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)33-28(26(3)4)29(31)32-6-2/h7-8,10-11,13-14,16-17,19-20,22-23,26,28H,5-6,9,12,15,18,21,24-25H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 456.67 g/mol, XLogP of 7.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 58096738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).