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

C20H28O8 — CID 11349994

IUPACtetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
SMILESC=CCC(C/C=C/CC(CC=C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O8/c1-7-11-19(15(21)25-3,16(22)26-4)13-9-10-14-20(12-8-2,17(23)27-5)18(24)28-6/h7-10H,1-2,11-14H2,3-6H3/b10-9+
InChIKeyITXMVSZGSVDMTQ-MDZDMXLPSA-N
MW396.44 g/mol
LogP2.14
Rot. Bonds12

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

tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate (PubChem CID 11349994) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
PubChem CID11349994
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Nametetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
SMILESC=CCC(C/C=C/CC(CC=C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O8/c1-7-11-19(15(21)25-3,16(22)26-4)13-9-10-14-20(12-8-2,17(23)27-5)18(24)28-6/h7-10H,1-2,11-14H2,3-6H3/b10-9+
InChIKeyITXMVSZGSVDMTQ-MDZDMXLPSA-N
XLogP2.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.14
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'}

Analyze tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 11601407
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
dimethyl 2-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101197506
dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate
CID 11415174
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10425768
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924

Frequently Asked Questions

What is the IUPAC name of tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
The IUPAC name of tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate (CID 11349994) is tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate.
What is the SMILES notation for tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
The canonical SMILES for tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate is C=CCC(C/C=C/CC(CC=C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
The InChIKey is ITXMVSZGSVDMTQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H28O8/c1-7-11-19(15(21)25-3,16(22)26-4)13-9-10-14-20(12-8-2,17(23)27-5)18(24)28-6/h7-10H,1-2,11-14H2,3-6H3/b10-9+.
What are the key properties of tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate?
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.14, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate is sourced from PubChem (CID 11349994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).