3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate

C15H20Cl2O4 — CID 15997

IUPAC3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate
SMILESCCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2O4/c1-2-3-7-19-8-4-9-20-15(18)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyKZWPFFFDRDASOU-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.12
Rot. Bonds10

About 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate

3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 15997) has the molecular formula C15H20Cl2O4 and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID15997
Molecular FormulaC15H20Cl2O4
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate
SMILESCCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2O4/c1-2-3-7-19-8-4-9-20-15(18)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyKZWPFFFDRDASOU-UHFFFAOYSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate (CID 15997) is 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate is CCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is KZWPFFFDRDASOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O4/c1-2-3-7-19-8-4-9-20-15(18)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate?
3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 335.23 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 15997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).