dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate

C17H16O4 — CID 12956141

IUPACdimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate
SMILESCOC(=O)C1=C/C=C2/C=C\C=C/C=C(\C=C/1C(=O)OC)C2
InChIInChI=1S/C17H16O4/c1-20-16(18)14-9-8-12-6-4-3-5-7-13(10-12)11-15(14)17(19)21-2/h3-9,11H,10H2,1-2H3/b4-3-,5-3-,6-4-,7-5-,9-8-,12-6-,12-8-,13-7+,13-11-,14-9+,15-11+,15-14-
InChIKeyBMHSRVJTXIMSSN-NJSBNHTOSA-N
MW284.31 g/mol
LogP2.57
Rot. Bonds2

About dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate

dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate (PubChem CID 12956141) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate
PubChem CID12956141
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namedimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate
SMILESCOC(=O)C1=C/C=C2/C=C\C=C/C=C(\C=C/1C(=O)OC)C2
InChIInChI=1S/C17H16O4/c1-20-16(18)14-9-8-12-6-4-3-5-7-13(10-12)11-15(14)17(19)21-2/h3-9,11H,10H2,1-2H3/b4-3-,5-3-,6-4-,7-5-,9-8-,12-6-,12-8-,13-7+,13-11-,14-9+,15-11+,15-14-
InChIKeyBMHSRVJTXIMSSN-NJSBNHTOSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate (CID 12956141) is dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate is COC(=O)C1=C/C=C2/C=C\C=C/C=C(\C=C/1C(=O)OC)C2.
What is the InChIKey of dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate?
The InChIKey is BMHSRVJTXIMSSN-NJSBNHTOSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-16(18)14-9-8-12-6-4-3-5-7-13(10-12)11-15(14)17(19)21-2/h3-9,11H,10H2,1-2H3/b4-3-,5-3-,6-4-,7-5-,9-8-,12-6-,12-8-,13-7+,13-11-,14-9+,15-11+,15-14-.
What are the key properties of dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate?
dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1E,2E,4E,6E,8Z,10Z)-bicyclo[5.5.1]trideca-1(12),2,4,6,8,10-hexaene-3,4-dicarboxylate is sourced from PubChem (CID 12956141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).