(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate

C28H44O4 — CID 58052201

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C28H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)32-27(25(3)4)28(30)31-6-2/h8-9,11-12,14-15,17-18,20-21,25,27H,5-7,10,13,16,19,22-24H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyVTHGZVVGROYKDN-QXPWYRSVSA-N
MW444.66 g/mol
LogP7.43
Rot. Bonds18

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate (PubChem CID 58052201) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate
PubChem CID58052201
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C28H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)32-27(25(3)4)28(30)31-6-2/h8-9,11-12,14-15,17-18,20-21,25,27H,5-7,10,13,16,19,22-24H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyVTHGZVVGROYKDN-QXPWYRSVSA-N
XLogP7.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.43
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'}

Analyze (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate 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) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate (CID 58052201) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
The InChIKey is VTHGZVVGROYKDN-QXPWYRSVSA-N. The full InChI is InChI=1S/C28H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)32-27(25(3)4)28(30)31-6-2/h8-9,11-12,14-15,17-18,20-21,25,27H,5-7,10,13,16,19,22-24H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate has a molecular weight of 444.66 g/mol, XLogP of 7.43, 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) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 58052201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).