ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate

C14H18Cl2O2 — CID 58488980

IUPACethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1cccc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2O2/c1-4-18-13(17)14(2,3)9-8-10-6-5-7-11(15)12(10)16/h5-7H,4,8-9H2,1-3H3
InChIKeyIDHTXRKPDZRUSX-UHFFFAOYSA-N
MW289.20 g/mol
LogP4.52
Rot. Bonds5

About ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate

ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate (PubChem CID 58488980) has the molecular formula C14H18Cl2O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate
PubChem CID58488980
Molecular FormulaC14H18Cl2O2
Molecular Weight289.20 g/mol
Exact Mass288.07
IUPAC Nameethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1cccc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2O2/c1-4-18-13(17)14(2,3)9-8-10-6-5-7-11(15)12(10)16/h5-7H,4,8-9H2,1-3H3
InChIKeyIDHTXRKPDZRUSX-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethoxy-2-oxoethyl) 3-(2,3-dichlorophenyl)propanoate
CID 78877457
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
CID 107308022
5-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-one
CID 107311350
1-(2,3-dichlorophenyl)-3-ethoxypentan-2-one
CID 107308023
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119736266
1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one
CID 107308025
ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate
CID 118144565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate (CID 58488980) is ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CCc1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The InChIKey is IDHTXRKPDZRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2/c1-4-18-13(17)14(2,3)9-8-10-6-5-7-11(15)12(10)16/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate?
ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate has a molecular weight of 289.20 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 58488980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).