2-(2-methylpropoxy)ethyl 3-chlorobenzoate

C13H17ClO3 — CID 71145273

IUPAC2-(2-methylpropoxy)ethyl 3-chlorobenzoate
SMILESCC(C)COCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO3/c1-10(2)9-16-6-7-17-13(15)11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyWQRKHZLJGWCXNK-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.17
Rot. Bonds6

About 2-(2-methylpropoxy)ethyl 3-chlorobenzoate

2-(2-methylpropoxy)ethyl 3-chlorobenzoate (PubChem CID 71145273) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 3-chlorobenzoate
PubChem CID71145273
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(2-methylpropoxy)ethyl 3-chlorobenzoate
SMILESCC(C)COCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO3/c1-10(2)9-16-6-7-17-13(15)11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyWQRKHZLJGWCXNK-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 3-chlorobenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 3-chlorobenzoate (CID 71145273) is 2-(2-methylpropoxy)ethyl 3-chlorobenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 3-chlorobenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 3-chlorobenzoate is CC(C)COCCOC(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 3-chlorobenzoate?
The InChIKey is WQRKHZLJGWCXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-10(2)9-16-6-7-17-13(15)11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 3-chlorobenzoate?
2-(2-methylpropoxy)ethyl 3-chlorobenzoate has a molecular weight of 256.73 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 3-chlorobenzoate is sourced from PubChem (CID 71145273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).