3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C12H14O5 — CID 139783356

IUPAC3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)C2(C)C=CC1(C)O2
InChIInChI=1S/C12H14O5/c1-4-16-10(15)8-7(9(13)14)11(2)5-6-12(8,3)17-11/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyCCRBPCVCCVMZHX-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.05
Rot. Bonds3

About 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 139783356) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID139783356
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)C2(C)C=CC1(C)O2
InChIInChI=1S/C12H14O5/c1-4-16-10(15)8-7(9(13)14)11(2)5-6-12(8,3)17-11/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyCCRBPCVCCVMZHX-UHFFFAOYSA-N
XLogP1.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 177473022
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
ethyl furan-3-carboxylate;furan-3-carboxylic acid
CID 158096971
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
CID 100922090
CID 100922090
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate
CID 90181228
ethyl 2-ethyl-6,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 21328712
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid
CID 86659766

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 139783356) is 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is CCOC(=O)C1=C(C(=O)O)C2(C)C=CC1(C)O2.
What is the InChIKey of 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is CCRBPCVCCVMZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-16-10(15)8-7(9(13)14)11(2)5-6-12(8,3)17-11/h5-6H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 139783356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).