3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate

C13H17ClO4 — CID 71351308

IUPAC3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCO
InChIInChI=1S/C13H17ClO4/c1-13(2,12(16)17-9-3-8-15)18-11-6-4-10(14)5-7-11/h4-7,15H,3,8-9H2,1-2H3
InChIKeyIWSCLBQLWWXIAW-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.42
Rot. Bonds6

About 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate

3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 71351308) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID71351308
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCO
InChIInChI=1S/C13H17ClO4/c1-13(2,12(16)17-9-3-8-15)18-11-6-4-10(14)5-7-11/h4-7,15H,3,8-9H2,1-2H3
InChIKeyIWSCLBQLWWXIAW-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate 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-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 71351308) is 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is IWSCLBQLWWXIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-13(2,12(16)17-9-3-8-15)18-11-6-4-10(14)5-7-11/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 272.73 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 71351308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).