methyl 4-(4-chloro-2-methylphenoxy)butanoate

C12H15ClO3 — CID 521798

IUPACmethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C12H15ClO3/c1-9-8-10(13)5-6-11(9)16-7-3-4-12(14)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyFWDQLSHRVKQKBS-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-(4-chloro-2-methylphenoxy)butanoate

methyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 521798) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID521798
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namemethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C12H15ClO3/c1-9-8-10(13)5-6-11(9)16-7-3-4-12(14)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyFWDQLSHRVKQKBS-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.98
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 methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of methyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 521798) is methyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for methyl 4-(4-chloro-2-methylphenoxy)butanoate is COC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is FWDQLSHRVKQKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-9-8-10(13)5-6-11(9)16-7-3-4-12(14)15-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-2-methylphenoxy)butanoate?
methyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 242.70 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 521798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).