3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H14O4 — CID 70926471

IUPAC3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C=C2C)C1C(=O)O
InChIInChI=1S/C11H14O4/c1-5-3-6-4-7(5)9(11(14)15-2)8(6)10(12)13/h3,6-9H,4H2,1-2H3,(H,12,13)
InChIKeyUOFYCIOTLLONEG-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.07
Rot. Bonds2

About 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70926471) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70926471
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C=C2C)C1C(=O)O
InChIInChI=1S/C11H14O4/c1-5-3-6-4-7(5)9(11(14)15-2)8(6)10(12)13/h3,6-9H,4H2,1-2H3,(H,12,13)
InChIKeyUOFYCIOTLLONEG-UHFFFAOYSA-N
XLogP1.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926775
5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 142708682
3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70925920
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
dimethyl (1R,4R)-5-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101094758
ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23463508
3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166072276
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70926471) is 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)C1C2CC(C=C2C)C1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UOFYCIOTLLONEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-3-6-4-7(5)9(11(14)15-2)8(6)10(12)13/h3,6-9H,4H2,1-2H3,(H,12,13).
What are the key properties of 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70926471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).