1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C16H20O6 — CID 70462826

IUPAC1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCC1=CC2CC1(C)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C16H20O6/c1-8(2)15(21)22-5-4-10-6-9-7-16(10,3)12(14(19)20)11(9)13(17)18/h6,9,11-12H,1,4-5,7H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyRZEFEKGBKMBGQM-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.86
Rot. Bonds6

About 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 70462826) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID70462826
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCC1=CC2CC1(C)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C16H20O6/c1-8(2)15(21)22-5-4-10-6-9-7-16(10,3)12(14(19)20)11(9)13(17)18/h6,9,11-12H,1,4-5,7H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyRZEFEKGBKMBGQM-UHFFFAOYSA-N
XLogP1.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 70462826) is 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is C=C(C)C(=O)OCCC1=CC2CC1(C)C(C(=O)O)C2C(=O)O.
What is the InChIKey of 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is RZEFEKGBKMBGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-8(2)15(21)22-5-4-10-6-9-7-16(10,3)12(14(19)20)11(9)13(17)18/h6,9,11-12H,1,4-5,7H2,2-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 70462826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).