ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate

C13H19ClO2 — CID 144916054

IUPACethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate
SMILESCC.COC(=O)Cc1ccc(C)c(C)c1Cl
InChIInChI=1S/C11H13ClO2.C2H6/c1-7-4-5-9(6-10(13)14-3)11(12)8(7)2;1-2/h4-5H,6H2,1-3H3;1-2H3
InChIKeyRDFORKUJEFRJRJ-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.70
Rot. Bonds2

About ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate

ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate (PubChem CID 144916054) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Nameethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate
PubChem CID144916054
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Nameethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate
SMILESCC.COC(=O)Cc1ccc(C)c(C)c1Cl
InChIInChI=1S/C11H13ClO2.C2H6/c1-7-4-5-9(6-10(13)14-3)11(12)8(7)2;1-2/h4-5H,6H2,1-3H3;1-2H3
InChIKeyRDFORKUJEFRJRJ-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(2-formyl-3,4-dimethylphenyl)acetate
CID 171024356
methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate
CID 171017935
methyl 2-(3-bromo-2-chloro-4-iodophenyl)acetate
CID 171027522
methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate
CID 171027468
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-(1-chloro-6-methylnaphthalen-2-yl)acetate
CID 54155467
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
methyl 2-(3,4-dimethyl-2-phenylmethoxyphenyl)acetate
CID 141452620
methyl 2-[(2,3,4-trimethylphenyl)methylamino]acetate
CID 115232918
methyl 2-(2-bromo-3-iodo-4-methylphenyl)acetate
CID 171026161
methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171013835
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate?
The IUPAC name of ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate (CID 144916054) is ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate.
What is the SMILES notation for ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate?
The canonical SMILES for ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate is CC.COC(=O)Cc1ccc(C)c(C)c1Cl.
What is the InChIKey of ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate?
The InChIKey is RDFORKUJEFRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2.C2H6/c1-7-4-5-9(6-10(13)14-3)11(12)8(7)2;1-2/h4-5H,6H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate?
ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate has a molecular weight of 242.75 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate is sourced from PubChem (CID 144916054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).