tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate

C24H32O8 — CID 101166468

IUPACtetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate
SMILESC#CCC(C/C=C/CC(CC#C)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H32O8/c1-7-15-23(19(25)29-9-3,20(26)30-10-4)17-13-14-18-24(16-8-2,21(27)31-11-5)22(28)32-12-6/h1-2,13-14H,9-12,15-18H2,3-6H3/b14-13+
InChIKeyZRMZLSQYURCONC-BUHFOSPRSA-N
MW448.51 g/mol
LogP2.59
Rot. Bonds14

About tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate

tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate (PubChem CID 101166468) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate
PubChem CID101166468
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Nametetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate
SMILESC#CCC(C/C=C/CC(CC#C)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H32O8/c1-7-15-23(19(25)29-9-3,20(26)30-10-4)17-13-14-18-24(16-8-2,21(27)31-11-5)22(28)32-12-6/h1-2,13-14H,9-12,15-18H2,3-6H3/b14-13+
InChIKeyZRMZLSQYURCONC-BUHFOSPRSA-N
XLogP2.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.59
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
Diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
CID 101198580
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406

Frequently Asked Questions

What is the IUPAC name of tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate?
The IUPAC name of tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate (CID 101166468) is tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate.
What is the SMILES notation for tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate?
The canonical SMILES for tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate is C#CCC(C/C=C/CC(CC#C)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate?
The InChIKey is ZRMZLSQYURCONC-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H32O8/c1-7-15-23(19(25)29-9-3,20(26)30-10-4)17-13-14-18-24(16-8-2,21(27)31-11-5)22(28)32-12-6/h1-2,13-14H,9-12,15-18H2,3-6H3/b14-13+.
What are the key properties of tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate?
tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate has a molecular weight of 448.51 g/mol, XLogP of 2.59, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate is sourced from PubChem (CID 101166468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).