triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate

C14H22O6 — CID 88762273

IUPACtriethyl 3-methylbut-3-ene-1,1,2-tricarboxylate
SMILESC=C(C)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-6-18-12(15)10(9(4)5)11(13(16)19-7-2)14(17)20-8-3/h10-11H,4,6-8H2,1-3,5H3
InChIKeyWWPHAIMRNBQRGX-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.48
Rot. Bonds8

About triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate

triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate (PubChem CID 88762273) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-methylbut-3-ene-1,1,2-tricarboxylate
PubChem CID88762273
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nametriethyl 3-methylbut-3-ene-1,1,2-tricarboxylate
SMILESC=C(C)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-6-18-12(15)10(9(4)5)11(13(16)19-7-2)14(17)20-8-3/h10-11H,4,6-8H2,1-3,5H3
InChIKeyWWPHAIMRNBQRGX-UHFFFAOYSA-N
XLogP1.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 240540
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CID 278431
Dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate
CID 11735989
Diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate
CID 12814262
gamma-Methyl-beta-(1-ethoxyvinyl)-alpha-ethoxycarbonyl-gamma-butyrolactone
CID 13837790
Diethyl (hepta-1,6-dien-4-yl)propanedioate
CID 15946222
ethyl (3S,4S)-4-nona-2,3-dien-2-yl-2-oxooxolane-3-carboxylate
CID 102431341
diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate
CID 134966138
Diethyl 2-(4-methylpent-4-en-2-yl)propanedioate
CID 154711024
Triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate
CID 10339472
Diethyl 2-prop-1-en-2-yl-2-propylpropanedioate
CID 348773

Frequently Asked Questions

What is the IUPAC name of triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate?
The IUPAC name of triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate (CID 88762273) is triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate is C=C(C)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate?
The InChIKey is WWPHAIMRNBQRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-6-18-12(15)10(9(4)5)11(13(16)19-7-2)14(17)20-8-3/h10-11H,4,6-8H2,1-3,5H3.
What are the key properties of triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate?
triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 88762273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).