(1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate

C26H40O4 — CID 58096829

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C26H40O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)30-25(23(3)4)26(28)29-6-2/h8-9,11-12,14-15,17-18,20-21,23,25H,5-7,10,13,16,19,22H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyXWHUESADTMGZEK-QXPWYRSVSA-N
MW416.60 g/mol
LogP6.65
Rot. Bonds16

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate (PubChem CID 58096829) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate
PubChem CID58096829
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C26H40O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)30-25(23(3)4)26(28)29-6-2/h8-9,11-12,14-15,17-18,20-21,23,25H,5-7,10,13,16,19,22H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyXWHUESADTMGZEK-QXPWYRSVSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate (CID 58096829) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate?
The InChIKey is XWHUESADTMGZEK-QXPWYRSVSA-N. The full InChI is InChI=1S/C26H40O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)30-25(23(3)4)26(28)29-6-2/h8-9,11-12,14-15,17-18,20-21,23,25H,5-7,10,13,16,19,22H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate has a molecular weight of 416.60 g/mol, XLogP of 6.65, 16 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) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate is sourced from PubChem (CID 58096829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).