6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C10H10O5 — CID 155774060

IUPAC6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCOC(=O)C12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C10H10O5/c1-2-14-8(13)10-6-4-3-5-9(10,15-10)7(11)12/h3-6H,2H2,1H3,(H,11,12)
InChIKeyOFDYVBQEYIRSEI-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.27
Rot. Bonds3

About 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 155774060) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID155774060
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCOC(=O)C12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C10H10O5/c1-2-14-8(13)10-6-4-3-5-9(10,15-10)7(11)12/h3-6H,2H2,1H3,(H,11,12)
InChIKeyOFDYVBQEYIRSEI-UHFFFAOYSA-N
XLogP0.27
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
o-Methoxyphthalsaure
CID 19598034
1,3,4-Trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18947887
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488875
2-Methoxytrimellitic acid
CID 129812413
1,2,3-Trimethoxyphthalic acid
CID 129820491
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 155774060) is 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is CCOC(=O)C12C=CC=CC1(C(=O)O)O2.
What is the InChIKey of 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is OFDYVBQEYIRSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-2-14-8(13)10-6-4-3-5-9(10,15-10)7(11)12/h3-6H,2H2,1H3,(H,11,12).
What are the key properties of 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 210.18 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 155774060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).