ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate

C13H17ClO2 — CID 171019006

IUPACethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)cc(C)c1C
InChIInChI=1S/C13H17ClO2/c1-4-16-13(15)7-12-6-11(8-14)5-9(2)10(12)3/h5-6H,4,7-8H2,1-3H3
InChIKeyHPELCVVHCYAUAH-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate

ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate (PubChem CID 171019006) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate
PubChem CID171019006
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Nameethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)cc(C)c1C
InChIInChI=1S/C13H17ClO2/c1-4-16-13(15)7-12-6-11(8-14)5-9(2)10(12)3/h5-6H,4,7-8H2,1-3H3
InChIKeyHPELCVVHCYAUAH-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
CID 171020315
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 2-[5-(bromomethyl)-3-chloro-2-methylphenyl]acetate
CID 171012881
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
CID 171019381
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942
ethyl 2-(3-chloro-2,4,6-trimethylphenyl)acetate
CID 82551011
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
ethyl 2-[3-(chloromethyl)-2,6-dimethylphenyl]acetate
CID 171019746
ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171023725
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-nitrophenyl]acetate
CID 171019954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate (CID 171019006) is ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate is CCOC(=O)Cc1cc(CCl)cc(C)c1C.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate?
The InChIKey is HPELCVVHCYAUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-16-13(15)7-12-6-11(8-14)5-9(2)10(12)3/h5-6H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate?
ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate has a molecular weight of 240.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate is sourced from PubChem (CID 171019006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).