propan-2-yl 2-(2-chloroethoxy)acetate

C7H13ClO3 — CID 141402123

IUPACpropan-2-yl 2-(2-chloroethoxy)acetate
SMILESCC(C)OC(=O)COCCCl
InChIInChI=1S/C7H13ClO3/c1-6(2)11-7(9)5-10-4-3-8/h6H,3-5H2,1-2H3
InChIKeyZUONJEYNRQILJA-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.19
Rot. Bonds5

About propan-2-yl 2-(2-chloroethoxy)acetate

propan-2-yl 2-(2-chloroethoxy)acetate (PubChem CID 141402123) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is propan-2-yl 2-(2-chloroethoxy)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-chloroethoxy)acetate
PubChem CID141402123
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Namepropan-2-yl 2-(2-chloroethoxy)acetate
SMILESCC(C)OC(=O)COCCCl
InChIInChI=1S/C7H13ClO3/c1-6(2)11-7(9)5-10-4-3-8/h6H,3-5H2,1-2H3
InChIKeyZUONJEYNRQILJA-UHFFFAOYSA-N
XLogP1.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-chloroethoxy)acetate?
The IUPAC name of propan-2-yl 2-(2-chloroethoxy)acetate (CID 141402123) is propan-2-yl 2-(2-chloroethoxy)acetate.
What is the SMILES notation for propan-2-yl 2-(2-chloroethoxy)acetate?
The canonical SMILES for propan-2-yl 2-(2-chloroethoxy)acetate is CC(C)OC(=O)COCCCl.
What is the InChIKey of propan-2-yl 2-(2-chloroethoxy)acetate?
The InChIKey is ZUONJEYNRQILJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-6(2)11-7(9)5-10-4-3-8/h6H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-chloroethoxy)acetate?
propan-2-yl 2-(2-chloroethoxy)acetate has a molecular weight of 180.63 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-chloroethoxy)acetate is sourced from PubChem (CID 141402123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).