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

C22H30O10 — CID 134933344

IUPACtetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)=C(/C=C/C=C/C(OC)=C(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C22H30O10/c1-7-29-19(23)17(20(24)30-8-2)15(27-5)13-11-12-14-16(28-6)18(21(25)31-9-3)22(26)32-10-4/h11-14H,7-10H2,1-6H3/b13-11+,14-12+
InChIKeyFMEDJLUGBUGBPX-PHEQNACWSA-N
MW454.47 g/mol
LogP2.15
Rot. Bonds13

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

tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate (PubChem CID 134933344) has the molecular formula C22H30O10 and a molecular weight of 454.47 g/mol. Its IUPAC name is tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
PubChem CID134933344
Molecular FormulaC22H30O10
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Nametetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)=C(/C=C/C=C/C(OC)=C(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C22H30O10/c1-7-29-19(23)17(20(24)30-8-2)15(27-5)13-11-12-14-16(28-6)18(21(25)31-9-3)22(26)32-10-4/h11-14H,7-10H2,1-6H3/b13-11+,14-12+
InChIKeyFMEDJLUGBUGBPX-PHEQNACWSA-N
XLogP2.15
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
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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CID 5374172
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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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diethyl 2-[(E)-3-ethoxyprop-2-enylidene]propanedioate
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Ethyl 4-chloro-6-methyl-2-oxopyran-3-carboxylate
CID 13926465
4-Methoxy-6-methyl-2-oxopyran-3-carbaldehyde
CID 11052041
1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate
CID 11845732
(Ethoxycarbonyl)-pyranone
CID 12936575
triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate
CID 54749778
tetraethyl (3E,5E)-2,7-dihydroxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
CID 134879357

Frequently Asked Questions

What is the IUPAC name of tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
The IUPAC name of tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate (CID 134933344) is tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate.
What is the SMILES notation for tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
The canonical SMILES for tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate is CCOC(=O)C(C(=O)OCC)=C(/C=C/C=C/C(OC)=C(C(=O)OCC)C(=O)OCC)OC.
What is the InChIKey of tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
The InChIKey is FMEDJLUGBUGBPX-PHEQNACWSA-N. The full InChI is InChI=1S/C22H30O10/c1-7-29-19(23)17(20(24)30-8-2)15(27-5)13-11-12-14-16(28-6)18(21(25)31-9-3)22(26)32-10-4/h11-14H,7-10H2,1-6H3/b13-11+,14-12+.
What are the key properties of tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate?
tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate has a molecular weight of 454.47 g/mol, XLogP of 2.15, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate is sourced from PubChem (CID 134933344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).