(3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate

C8H15ClO3 — CID 13130149

IUPAC(3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(O)CCl
InChIInChI=1S/C8H15ClO3/c1-8(2,3)7(11)12-5-6(10)4-9/h6,10H,4-5H2,1-3H3
InChIKeyOYVGAGQGNTWLQO-UHFFFAOYSA-N
MW194.66 g/mol
LogP1.18
Rot. Bonds3

About (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate

(3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate (PubChem CID 13130149) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate
PubChem CID13130149
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Name(3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(O)CCl
InChIInChI=1S/C8H15ClO3/c1-8(2,3)7(11)12-5-6(10)4-9/h6,10H,4-5H2,1-3H3
InChIKeyOYVGAGQGNTWLQO-UHFFFAOYSA-N
XLogP1.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate (CID 13130149) is (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate?
The InChIKey is OYVGAGQGNTWLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-8(2,3)7(11)12-5-6(10)4-9/h6,10H,4-5H2,1-3H3.
What are the key properties of (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate?
(3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate has a molecular weight of 194.66 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 13130149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).