2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid

C9H12O5 — CID 87274105

IUPAC2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
SMILESCC1C2OC2CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C9H12O5/c1-3-6(9(12)13)4(8(10)11)2-5-7(3)14-5/h3-7H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyXVTATMFSUFIJPN-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.20
Rot. Bonds2

About 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid

2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid (PubChem CID 87274105) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
PubChem CID87274105
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
SMILESCC1C2OC2CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C9H12O5/c1-3-6(9(12)13)4(8(10)11)2-5-7(3)14-5/h3-7H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyXVTATMFSUFIJPN-UHFFFAOYSA-N
XLogP0.20
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
The IUPAC name of 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid (CID 87274105) is 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid.
What is the SMILES notation for 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
The canonical SMILES for 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid is CC1C2OC2CC(C(=O)O)C1C(=O)O.
What is the InChIKey of 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
The InChIKey is XVTATMFSUFIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-6(9(12)13)4(8(10)11)2-5-7(3)14-5/h3-7H,2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid is sourced from PubChem (CID 87274105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).