tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate

C20H26O10 — CID 134879357

IUPACtetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)=C(O)/C=C/C=C/C(O)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O10/c1-5-27-17(23)15(18(24)28-6-2)13(21)11-9-10-12-14(22)16(19(25)29-7-3)20(26)30-8-4/h9-12,21-22H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyZFNCSPXWQGLUCP-WGDLNXRISA-N
MW426.42 g/mol
LogP1.98
Rot. Bonds11

About tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate

tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate (PubChem CID 134879357) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
PubChem CID134879357
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Nametetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)=C(O)/C=C/C=C/C(O)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O10/c1-5-27-17(23)15(18(24)28-6-2)13(21)11-9-10-12-14(22)16(19(25)29-7-3)20(26)30-8-4/h9-12,21-22H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyZFNCSPXWQGLUCP-WGDLNXRISA-N
XLogP1.98
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Diethyl trans,trans-2,4-hexadienylidenemalonate
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Tetraethyl buta-1,3-diene-1,1,4,4-tetracarboxylate
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1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate
CID 11845732
triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate
CID 54749778
tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
CID 134933344
diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate
CID 14869763
Diethyl 2-but-2-enylidenepropanedioate
CID 276524
Diethyl [3-ethoxyprop-2-enylidene]malonate
CID 365954

Frequently Asked Questions

What is the IUPAC name of tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
The IUPAC name of tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate (CID 134879357) is tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate.
What is the SMILES notation for tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
The canonical SMILES for tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate is CCOC(=O)C(C(=O)OCC)=C(O)/C=C/C=C/C(O)=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
The InChIKey is ZFNCSPXWQGLUCP-WGDLNXRISA-N. The full InChI is InChI=1S/C20H26O10/c1-5-27-17(23)15(18(24)28-6-2)13(21)11-9-10-12-14(22)16(19(25)29-7-3)20(26)30-8-4/h9-12,21-22H,5-8H2,1-4H3/b11-9+,12-10+.
What are the key properties of tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate has a molecular weight of 426.42 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate is sourced from PubChem (CID 134879357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).