oxolane-2,2-dicarboxylic acid;hydrochloride

C6H9ClO5 — CID 69015616

IUPACoxolane-2,2-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(=O)O)CCCO1
InChIInChI=1S/C6H8O5.ClH/c7-4(8)6(5(9)10)2-1-3-11-6;/h1-3H2,(H,7,8)(H,9,10);1H
InChIKeyXHZKSTOMPYQZRJ-UHFFFAOYSA-N
MW196.59 g/mol
LogP0.13
Rot. Bonds2

About oxolane-2,2-dicarboxylic acid;hydrochloride

oxolane-2,2-dicarboxylic acid;hydrochloride (PubChem CID 69015616) has the molecular formula C6H9ClO5 and a molecular weight of 196.59 g/mol. Its IUPAC name is oxolane-2,2-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Nameoxolane-2,2-dicarboxylic acid;hydrochloride
PubChem CID69015616
Molecular FormulaC6H9ClO5
Molecular Weight196.59 g/mol
Exact Mass196.01
IUPAC Nameoxolane-2,2-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(=O)O)CCCO1
InChIInChI=1S/C6H8O5.ClH/c7-4(8)6(5(9)10)2-1-3-11-6;/h1-3H2,(H,7,8)(H,9,10);1H
InChIKeyXHZKSTOMPYQZRJ-UHFFFAOYSA-N
XLogP0.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 50.13
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 oxolane-2,2-dicarboxylic acid;hydrochloride?
The IUPAC name of oxolane-2,2-dicarboxylic acid;hydrochloride (CID 69015616) is oxolane-2,2-dicarboxylic acid;hydrochloride.
What is the SMILES notation for oxolane-2,2-dicarboxylic acid;hydrochloride?
The canonical SMILES for oxolane-2,2-dicarboxylic acid;hydrochloride is Cl.O=C(O)C1(C(=O)O)CCCO1.
What is the InChIKey of oxolane-2,2-dicarboxylic acid;hydrochloride?
The InChIKey is XHZKSTOMPYQZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5.ClH/c7-4(8)6(5(9)10)2-1-3-11-6;/h1-3H2,(H,7,8)(H,9,10);1H.
What are the key properties of oxolane-2,2-dicarboxylic acid;hydrochloride?
oxolane-2,2-dicarboxylic acid;hydrochloride has a molecular weight of 196.59 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-2,2-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 69015616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).