1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C10H14O5 — CID 3065928

IUPAC1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC12CCC(C)(O1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C10H14O5/c1-9-3-4-10(2,15-9)6(8(13)14)5(9)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLOIACBOKCRBDOQ-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.73
Rot. Bonds2

About 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 3065928) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID3065928
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC12CCC(C)(O1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C10H14O5/c1-9-3-4-10(2,15-9)6(8(13)14)5(9)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLOIACBOKCRBDOQ-UHFFFAOYSA-N
XLogP0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 3065928) is 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CC12CCC(C)(O1)C(C(=O)O)C2C(=O)O.
What is the InChIKey of 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is LOIACBOKCRBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-9-3-4-10(2,15-9)6(8(13)14)5(9)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 3065928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).