triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate

C13H18O7 — CID 54749778

IUPACtriethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate
SMILESCCOC(=O)/C=C(\O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O7/c1-4-18-11(15)8-9(14)7-10(12(16)19-5-2)13(17)20-6-3/h7-8,14H,4-6H2,1-3H3/b9-8-
InChIKeyGPYDFMHMXYCJII-HJWRWDBZSA-N
MW286.28 g/mol
LogP1.04
Rot. Bonds7

About triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate

triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate (PubChem CID 54749778) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate
PubChem CID54749778
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nametriethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate
SMILESCCOC(=O)/C=C(\O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O7/c1-4-18-11(15)8-9(14)7-10(12(16)19-5-2)13(17)20-6-3/h7-8,14H,4-6H2,1-3H3/b9-8-
InChIKeyGPYDFMHMXYCJII-HJWRWDBZSA-N
XLogP1.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
CID 162667640
2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-
CID 6440421
5-(2-Hydroxyethylidene)-4-(hydroxymethyl)-2(5H)-furanone, 9CI
CID 131750886
2-(2-Methylbut-2-enoyloxymethyl)but-2-enoic acid
CID 155257
Xylarenoic acid
CID 23651309
2-(Acetyloxymethyl)hexa-2,4-dienoic acid
CID 74079204
Infectopyrone B
CID 139587599
2-(3-Methoxyallylidene)malonic acid dimethyl ester
CID 5374172
Diethyl (2-ethoxy-prop-2-enylidene)malonate
CID 15367017
e-Diethyl (2-butenylidene)malonate
CID 6052551
Diethyl trans,trans-2,4-hexadienylidenemalonate
CID 14615440
3-Ethoxyallylidenemalonic acid
CID 73414172

Frequently Asked Questions

What is the IUPAC name of triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate?
The IUPAC name of triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate (CID 54749778) is triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate.
What is the SMILES notation for triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate?
The canonical SMILES for triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate is CCOC(=O)/C=C(\O)C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate?
The InChIKey is GPYDFMHMXYCJII-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H18O7/c1-4-18-11(15)8-9(14)7-10(12(16)19-5-2)13(17)20-6-3/h7-8,14H,4-6H2,1-3H3/b9-8-.
What are the key properties of triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate?
triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate has a molecular weight of 286.28 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate is sourced from PubChem (CID 54749778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).