diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate

C20H32O4 — CID 102307775

IUPACdiethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C20H32O4/c1-6-23-19(21)18(20(22)24-7-2)15-10-8-9-13-17(5)14-11-12-16(3)4/h8,10,12-13,18H,6-7,9,11,14-15H2,1-5H3/b10-8+,17-13+
InChIKeyCKNPHYXZBYNBQB-WTQIEGGESA-N
MW336.47 g/mol
LogP4.76
Rot. Bonds11

About diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate

diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate (PubChem CID 102307775) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate
PubChem CID102307775
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namediethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C20H32O4/c1-6-23-19(21)18(20(22)24-7-2)15-10-8-9-13-17(5)14-11-12-16(3)4/h8,10,12-13,18H,6-7,9,11,14-15H2,1-5H3/b10-8+,17-13+
InChIKeyCKNPHYXZBYNBQB-WTQIEGGESA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl allylmalonate
CID 74900
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
((E)-But-2-enyl)malonic Acid Dimethyl Ester
CID 11041443
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
dimethyl 2-[(Z)-pent-2-enyl]propanedioate
CID 11367650
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioate
CID 11369199

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate (CID 102307775) is diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate is CCOC(=O)C(C/C=C/C/C=C(\C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate?
The InChIKey is CKNPHYXZBYNBQB-WTQIEGGESA-N. The full InChI is InChI=1S/C20H32O4/c1-6-23-19(21)18(20(22)24-7-2)15-10-8-9-13-17(5)14-11-12-16(3)4/h8,10,12-13,18H,6-7,9,11,14-15H2,1-5H3/b10-8+,17-13+.
What are the key properties of diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate?
diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate has a molecular weight of 336.47 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate is sourced from PubChem (CID 102307775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).