diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate

C26H42O4 — CID 88842771

IUPACdiethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H42O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(4,24(27)29-6-2)25(28)30-7-3/h11-12,14-15,17-18,20-21H,5-10,13,16,19,22-23H2,1-4H3/b12-11-,15-14-,18-17-,21-20-
InChIKeyUUDRNHDBSFCGBD-FORXSXPXSA-N
MW418.62 g/mol
LogP6.87
Rot. Bonds17

About diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate

diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate (PubChem CID 88842771) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate
PubChem CID88842771
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namediethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H42O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(4,24(27)29-6-2)25(28)30-7-3/h11-12,14-15,17-18,20-21H,5-10,13,16,19,22-23H2,1-4H3/b12-11-,15-14-,18-17-,21-20-
InChIKeyUUDRNHDBSFCGBD-FORXSXPXSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate (CID 88842771) is diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate?
The InChIKey is UUDRNHDBSFCGBD-FORXSXPXSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(4,24(27)29-6-2)25(28)30-7-3/h11-12,14-15,17-18,20-21H,5-10,13,16,19,22-23H2,1-4H3/b12-11-,15-14-,18-17-,21-20-.
What are the key properties of diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate?
diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate has a molecular weight of 418.62 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenyl]propanedioate is sourced from PubChem (CID 88842771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).