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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethyl-1,3-dioxolan-2-yl)acetic acid
CID 13085716
methane;2-(2-nonyl-1,3-dioxolan-2-yl)acetic acid
CID 167558063
2-[1-(chloromethyl)cyclopropyl]acetic acid
CID 55302932
2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetic acid
CID 66037412
1-(2-ethyl-1,3-dioxolan-2-yl)propan-2-one
CID 178148401
2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
CID 163321108
2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
CID 138688059
2-(2-methyloxiran-2-yl)acetic acid
CID 87261352
3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid
CID 138977839
2,2-diethyl-1,3-dioxolane;pentan-3-one
CID 161116524
2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid
CID 23077243
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
CID 123235392

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).