2-chloroacetic acid;dioxolan-4-ylmethanol

C6H11ClO5 — CID 88604844

IUPAC2-chloroacetic acid;dioxolan-4-ylmethanol
SMILESO=C(O)CCl.OCC1COOC1
InChIInChI=1S/C4H8O3.C2H3ClO2/c5-1-4-2-6-7-3-4;3-1-2(4)5/h4-5H,1-3H2;1H2,(H,4,5)
InChIKeyBQXBRUCIXZIZMQ-UHFFFAOYSA-N
MW198.60 g/mol
LogP-0.13
Rot. Bonds2

About 2-chloroacetic acid;dioxolan-4-ylmethanol

2-chloroacetic acid;dioxolan-4-ylmethanol (PubChem CID 88604844) has the molecular formula C6H11ClO5 and a molecular weight of 198.60 g/mol. Its IUPAC name is 2-chloroacetic acid;dioxolan-4-ylmethanol.

Molecular Properties

Compound Name2-chloroacetic acid;dioxolan-4-ylmethanol
PubChem CID88604844
Molecular FormulaC6H11ClO5
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name2-chloroacetic acid;dioxolan-4-ylmethanol
SMILESO=C(O)CCl.OCC1COOC1
InChIInChI=1S/C4H8O3.C2H3ClO2/c5-1-4-2-6-7-3-4;3-1-2(4)5/h4-5H,1-3H2;1H2,(H,4,5)
InChIKeyBQXBRUCIXZIZMQ-UHFFFAOYSA-N
XLogP-0.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;dioxolan-4-ylmethanol?
The IUPAC name of 2-chloroacetic acid;dioxolan-4-ylmethanol (CID 88604844) is 2-chloroacetic acid;dioxolan-4-ylmethanol.
What is the SMILES notation for 2-chloroacetic acid;dioxolan-4-ylmethanol?
The canonical SMILES for 2-chloroacetic acid;dioxolan-4-ylmethanol is O=C(O)CCl.OCC1COOC1.
What is the InChIKey of 2-chloroacetic acid;dioxolan-4-ylmethanol?
The InChIKey is BQXBRUCIXZIZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C2H3ClO2/c5-1-4-2-6-7-3-4;3-1-2(4)5/h4-5H,1-3H2;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;dioxolan-4-ylmethanol?
2-chloroacetic acid;dioxolan-4-ylmethanol has a molecular weight of 198.60 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;dioxolan-4-ylmethanol is sourced from PubChem (CID 88604844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).