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

C8H8O3 — CID 141179111

IUPAC4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCC1=CC2OC2(C(=O)O)C=C1
InChIInChI=1S/C8H8O3/c1-5-2-3-8(7(9)10)6(4-5)11-8/h2-4,6H,1H3,(H,9,10)
InChIKeyYIYGCGJJJOSSQW-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.72
Rot. Bonds1

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

4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141179111) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141179111
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCC1=CC2OC2(C(=O)O)C=C1
InChIInChI=1S/C8H8O3/c1-5-2-3-8(7(9)10)6(4-5)11-8/h2-4,6H,1H3,(H,9,10)
InChIKeyYIYGCGJJJOSSQW-UHFFFAOYSA-N
XLogP0.72
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
(3As,7ar)-2,2-dimethyl-1,3-benzodioxole-3a(7ah)-carboxylic acid
CID 10607916
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
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
6,6-Dimethyldihydropyrane-2-carboxylic acid
CID 129670405
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate
CID 139050920
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141179111) is 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is CC1=CC2OC2(C(=O)O)C=C1.
What is the InChIKey of 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is YIYGCGJJJOSSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-5-2-3-8(7(9)10)6(4-5)11-8/h2-4,6H,1H3,(H,9,10).
What are the key properties of 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 152.15 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141179111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).