ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate

C13H17ClO3 — CID 116863130

IUPACethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cc(C)cc(C)c1OC
InChIInChI=1S/C13H17ClO3/c1-5-17-13(15)11(14)10-7-8(2)6-9(3)12(10)16-4/h6-7,11H,5H2,1-4H3
InChIKeySGEPEZSXISBLOZ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.16
Rot. Bonds4

About ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate

ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate (PubChem CID 116863130) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
PubChem CID116863130
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cc(C)cc(C)c1OC
InChIInChI=1S/C13H17ClO3/c1-5-17-13(15)11(14)10-7-8(2)6-9(3)12(10)16-4/h6-7,11H,5H2,1-4H3
InChIKeySGEPEZSXISBLOZ-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 116940201
3-amino-3-(2-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82283950
methyl 3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116940300
ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate
CID 116863120
4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 82366992
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
CID 4023553
3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938050
4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
CID 116938182
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
2-amino-2-(2-methoxy-3,5-dimethylphenyl)-N-methylacetohydrazide
CID 116848944
2-[amino-(2-methoxy-3,5-dimethylphenyl)methyl]butan-1-ol
CID 116945325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate?
The IUPAC name of ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate (CID 116863130) is ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate is CCOC(=O)C(Cl)c1cc(C)cc(C)c1OC.
What is the InChIKey of ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate?
The InChIKey is SGEPEZSXISBLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-5-17-13(15)11(14)10-7-8(2)6-9(3)12(10)16-4/h6-7,11H,5H2,1-4H3.
What are the key properties of ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate?
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate has a molecular weight of 256.73 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate is sourced from PubChem (CID 116863130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).