dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate

C22H28O8 — CID 54392777

IUPACdimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate
SMILESCOC(=O)/C=C/C(=O)OC.COC(=O)C1C2CC(C1C(=O)OC)C1C3C=CC(C3)C21
InChIInChI=1S/C16H20O4.C6H8O4/c1-19-15(17)13-9-6-10(14(13)16(18)20-2)12-8-4-3-7(5-8)11(9)12;1-9-5(7)3-4-6(8)10-2/h3-4,7-14H,5-6H2,1-2H3;3-4H,1-2H3/b;4-3+
InChIKeyVHVLPRGDAPNQIG-SCBDLNNBSA-N
MW420.46 g/mol
LogP1.54
Rot. Bonds4

About dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate

dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate (PubChem CID 54392777) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate
PubChem CID54392777
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Namedimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate
SMILESCOC(=O)/C=C/C(=O)OC.COC(=O)C1C2CC(C1C(=O)OC)C1C3C=CC(C3)C21
InChIInChI=1S/C16H20O4.C6H8O4/c1-19-15(17)13-9-6-10(14(13)16(18)20-2)12-8-4-3-7(5-8)11(9)12;1-9-5(7)3-4-6(8)10-2/h3-4,7-14H,5-6H2,1-2H3;3-4H,1-2H3/b;4-3+
InChIKeyVHVLPRGDAPNQIG-SCBDLNNBSA-N
XLogP1.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
The IUPAC name of dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate (CID 54392777) is dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate is COC(=O)/C=C/C(=O)OC.COC(=O)C1C2CC(C1C(=O)OC)C1C3C=CC(C3)C21.
What is the InChIKey of dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
The InChIKey is VHVLPRGDAPNQIG-SCBDLNNBSA-N. The full InChI is InChI=1S/C16H20O4.C6H8O4/c1-19-15(17)13-9-6-10(14(13)16(18)20-2)12-8-4-3-7(5-8)11(9)12;1-9-5(7)3-4-6(8)10-2/h3-4,7-14H,5-6H2,1-2H3;3-4H,1-2H3/b;4-3+.
What are the key properties of dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate is sourced from PubChem (CID 54392777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).