butyl 2-(4-chloro-2-methylphenoxy)acetate

C13H17ClO3 — CID 15578

IUPACbutyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyPKRRSPSPRIGHQE-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.37
Rot. Bonds6

About butyl 2-(4-chloro-2-methylphenoxy)acetate

butyl 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 15578) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is butyl 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID15578
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namebutyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyPKRRSPSPRIGHQE-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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 butyl 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of butyl 2-(4-chloro-2-methylphenoxy)acetate (CID 15578) is butyl 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for butyl 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for butyl 2-(4-chloro-2-methylphenoxy)acetate is CCCCOC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of butyl 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is PKRRSPSPRIGHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-(4-chloro-2-methylphenoxy)acetate?
butyl 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 256.73 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 15578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).