2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid

C6H9ClO4 — CID 19090067

IUPAC2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid
SMILESO=C(O)CC1(CCl)OCCO1
InChIInChI=1S/C6H9ClO4/c7-4-6(3-5(8)9)10-1-2-11-6/h1-4H2,(H,8,9)
InChIKeyYKFOBQIJHPXEME-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.44
Rot. Bonds3

About 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid

2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid (PubChem CID 19090067) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid
PubChem CID19090067
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Name2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid
SMILESO=C(O)CC1(CCl)OCCO1
InChIInChI=1S/C6H9ClO4/c7-4-6(3-5(8)9)10-1-2-11-6/h1-4H2,(H,8,9)
InChIKeyYKFOBQIJHPXEME-UHFFFAOYSA-N
XLogP0.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid (CID 19090067) is 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid is O=C(O)CC1(CCl)OCCO1.
What is the InChIKey of 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is YKFOBQIJHPXEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4/c7-4-6(3-5(8)9)10-1-2-11-6/h1-4H2,(H,8,9).
What are the key properties of 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid?
2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 180.59 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 19090067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).