tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate

C24H36O8 — CID 134972619

IUPACtetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
SMILESC=CCC(C/C=C/CC(CC=C)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H36O8/c1-7-15-23(19(25)29-9-3,20(26)30-10-4)17-13-14-18-24(16-8-2,21(27)31-11-5)22(28)32-12-6/h7-8,13-14H,1-2,9-12,15-18H2,3-6H3/b14-13+
InChIKeyDBPNXUDAXMRJIV-BUHFOSPRSA-N
MW452.54 g/mol
LogP3.70
Rot. Bonds16

About tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate

tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate (PubChem CID 134972619) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
PubChem CID134972619
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Nametetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
SMILESC=CCC(C/C=C/CC(CC=C)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H36O8/c1-7-15-23(19(25)29-9-3,20(26)30-10-4)17-13-14-18-24(16-8-2,21(27)31-11-5)22(28)32-12-6/h7-8,13-14H,1-2,9-12,15-18H2,3-6H3/b14-13+
InChIKeyDBPNXUDAXMRJIV-BUHFOSPRSA-N
XLogP3.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl diallylmalonate
CID 76664
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
1-(Ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid
CID 24729733
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508

Frequently Asked Questions

What is the IUPAC name of tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
The IUPAC name of tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate (CID 134972619) is tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate.
What is the SMILES notation for tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
The canonical SMILES for tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate is C=CCC(C/C=C/CC(CC=C)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
The InChIKey is DBPNXUDAXMRJIV-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H36O8/c1-7-15-23(19(25)29-9-3,20(26)30-10-4)17-13-14-18-24(16-8-2,21(27)31-11-5)22(28)32-12-6/h7-8,13-14H,1-2,9-12,15-18H2,3-6H3/b14-13+.
What are the key properties of tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate has a molecular weight of 452.54 g/mol, XLogP of 3.70, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate is sourced from PubChem (CID 134972619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).