dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate

C15H16O4 — CID 13411242

IUPACdimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)C1CCC2C1
InChIInChI=1S/C15H16O4/c1-18-14(16)12-6-10-8-3-4-9(5-8)11(10)7-13(12)15(17)19-2/h6-9H,3-5H2,1-2H3
InChIKeyIKHDMDLMOFPRPI-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.62
Rot. Bonds2

About dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate

dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate (PubChem CID 13411242) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
PubChem CID13411242
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namedimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)C1CCC2C1
InChIInChI=1S/C15H16O4/c1-18-14(16)12-6-10-8-3-4-9(5-8)11(10)7-13(12)15(17)19-2/h6-9H,3-5H2,1-2H3
InChIKeyIKHDMDLMOFPRPI-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate
CID 71659778
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate
CID 124525436
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 4-cyclohexylthiophene-3-carboxylate
CID 114748233
methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate
CID 161430009
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
CID 98158891
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
CID 141349895
methyl 6-cyclopropyl-4-methylpyridine-3-carboxylate
CID 172915603

Frequently Asked Questions

What is the IUPAC name of dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate?
The IUPAC name of dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate (CID 13411242) is dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)C1CCC2C1.
What is the InChIKey of dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate?
The InChIKey is IKHDMDLMOFPRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-18-14(16)12-6-10-8-3-4-9(5-8)11(10)7-13(12)15(17)19-2/h6-9H,3-5H2,1-2H3.
What are the key properties of dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate?
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate is sourced from PubChem (CID 13411242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).