3,4-dihydrochromene-2,2-dicarboxylic acid

C11H10O5 — CID 67576895

IUPAC3,4-dihydrochromene-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCc2ccccc2O1
InChIInChI=1S/C11H10O5/c12-9(13)11(10(14)15)6-5-7-3-1-2-4-8(7)16-11/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyDOWZKYJNRYHOEK-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.92
Rot. Bonds2

About 3,4-dihydrochromene-2,2-dicarboxylic acid

3,4-dihydrochromene-2,2-dicarboxylic acid (PubChem CID 67576895) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3,4-dihydrochromene-2,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dihydrochromene-2,2-dicarboxylic acid
PubChem CID67576895
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3,4-dihydrochromene-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCc2ccccc2O1
InChIInChI=1S/C11H10O5/c12-9(13)11(10(14)15)6-5-7-3-1-2-4-8(7)16-11/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyDOWZKYJNRYHOEK-UHFFFAOYSA-N
XLogP0.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydrochromene-2,2-dicarboxylic acid?
The IUPAC name of 3,4-dihydrochromene-2,2-dicarboxylic acid (CID 67576895) is 3,4-dihydrochromene-2,2-dicarboxylic acid.
What is the SMILES notation for 3,4-dihydrochromene-2,2-dicarboxylic acid?
The canonical SMILES for 3,4-dihydrochromene-2,2-dicarboxylic acid is O=C(O)C1(C(=O)O)CCc2ccccc2O1.
What is the InChIKey of 3,4-dihydrochromene-2,2-dicarboxylic acid?
The InChIKey is DOWZKYJNRYHOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-9(13)11(10(14)15)6-5-7-3-1-2-4-8(7)16-11/h1-4H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 3,4-dihydrochromene-2,2-dicarboxylic acid?
3,4-dihydrochromene-2,2-dicarboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydrochromene-2,2-dicarboxylic acid is sourced from PubChem (CID 67576895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).