6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid

C9H12O5 — CID 126697735

IUPAC6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid
SMILESCC1CC2(C(=O)O)OC(C(=O)O)CC12
InChIInChI=1S/C9H12O5/c1-4-3-9(8(12)13)5(4)2-6(14-9)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeySLAOAYIBZAODOF-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.34
Rot. Bonds2

About 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid

6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid (PubChem CID 126697735) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid
PubChem CID126697735
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid
SMILESCC1CC2(C(=O)O)OC(C(=O)O)CC12
InChIInChI=1S/C9H12O5/c1-4-3-9(8(12)13)5(4)2-6(14-9)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeySLAOAYIBZAODOF-UHFFFAOYSA-N
XLogP0.34
TPSA83.83 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 ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid?
The IUPAC name of 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid (CID 126697735) is 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid.
What is the SMILES notation for 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid?
The canonical SMILES for 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid is CC1CC2(C(=O)O)OC(C(=O)O)CC12.
What is the InChIKey of 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid?
The InChIKey is SLAOAYIBZAODOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-3-9(8(12)13)5(4)2-6(14-9)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid?
6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxabicyclo[3.2.0]heptane-1,3-dicarboxylic acid is sourced from PubChem (CID 126697735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).