3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid

C9H8O5 — CID 169087655

IUPAC3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESCC1=CC2(C(=O)O)OC2C(C(=O)O)=C1
InChIInChI=1S/C9H8O5/c1-4-2-5(7(10)11)6-9(3-4,14-6)8(12)13/h2-3,6H,1H3,(H,10,11)(H,12,13)
InChIKeyGLDKXVPDEHFPCQ-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.18
Rot. Bonds2

About 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid

3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (PubChem CID 169087655) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
PubChem CID169087655
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESCC1=CC2(C(=O)O)OC2C(C(=O)O)=C1
InChIInChI=1S/C9H8O5/c1-4-2-5(7(10)11)6-9(3-4,14-6)8(12)13/h2-3,6H,1H3,(H,10,11)(H,12,13)
InChIKeyGLDKXVPDEHFPCQ-UHFFFAOYSA-N
XLogP0.18
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis-carboxyphenoxypropane
CID 68570691
Dimethyl 3-hydroxyisophthalate
CID 129652430
6-Fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,3,5-tricarboxylic acid
CID 141758555
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 4369272
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 60147012
ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate
CID 154710984
1,2-Dihydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 17960150
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18520866
Dimethyl 1,2-dihydroxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 67068970
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride
CID 69465936
6-Hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 69469724
5-Ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 70558836

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The IUPAC name of 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (CID 169087655) is 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.
What is the SMILES notation for 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The canonical SMILES for 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is CC1=CC2(C(=O)O)OC2C(C(=O)O)=C1.
What is the InChIKey of 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The InChIKey is GLDKXVPDEHFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-4-2-5(7(10)11)6-9(3-4,14-6)8(12)13/h2-3,6H,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is sourced from PubChem (CID 169087655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).