(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C27H44O4 — CID 58096749

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C27H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)31-26(24(3)4)27(29)30-6-2/h10-11,13-14,16-17,19-20,24,26H,5-9,12,15,18,21-23H2,1-4H3/b11-10-,14-13-,17-16-,20-19-
InChIKeyWHTWHASDGFWRMV-AILJCPQKSA-N
MW432.65 g/mol
LogP7.26
Rot. Bonds18

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 58096749) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID58096749
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C27H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)31-26(24(3)4)27(29)30-6-2/h10-11,13-14,16-17,19-20,24,26H,5-9,12,15,18,21-23H2,1-4H3/b11-10-,14-13-,17-16-,20-19-
InChIKeyWHTWHASDGFWRMV-AILJCPQKSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.26
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 58096749) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/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)-icosa-5,8,11,14-tetraenoate?
The InChIKey is WHTWHASDGFWRMV-AILJCPQKSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)31-26(24(3)4)27(29)30-6-2/h10-11,13-14,16-17,19-20,24,26H,5-9,12,15,18,21-23H2,1-4H3/b11-10-,14-13-,17-16-,20-19-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 432.65 g/mol, XLogP of 7.26, 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)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 58096749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).