ethyl 4-chloro-4-(2-ethylphenyl)butanoate

C14H19ClO2 — CID 103440097

IUPACethyl 4-chloro-4-(2-ethylphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccccc1CC
InChIInChI=1S/C14H19ClO2/c1-3-11-7-5-6-8-12(11)13(15)9-10-14(16)17-4-2/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyVRLOBWXEZMIRRY-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.87
Rot. Bonds6

About ethyl 4-chloro-4-(2-ethylphenyl)butanoate

ethyl 4-chloro-4-(2-ethylphenyl)butanoate (PubChem CID 103440097) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is ethyl 4-chloro-4-(2-ethylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(2-ethylphenyl)butanoate
PubChem CID103440097
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Nameethyl 4-chloro-4-(2-ethylphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccccc1CC
InChIInChI=1S/C14H19ClO2/c1-3-11-7-5-6-8-12(11)13(15)9-10-14(16)17-4-2/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyVRLOBWXEZMIRRY-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.87
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 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 4-chloro-4-(2-methylphenoxy)butanoate
CID 139512707
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(2-ethylphenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(2-ethylphenyl)butanoate (CID 103440097) is ethyl 4-chloro-4-(2-ethylphenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(2-ethylphenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(2-ethylphenyl)butanoate is CCOC(=O)CCC(Cl)c1ccccc1CC.
What is the InChIKey of ethyl 4-chloro-4-(2-ethylphenyl)butanoate?
The InChIKey is VRLOBWXEZMIRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-3-11-7-5-6-8-12(11)13(15)9-10-14(16)17-4-2/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 4-chloro-4-(2-ethylphenyl)butanoate?
ethyl 4-chloro-4-(2-ethylphenyl)butanoate has a molecular weight of 254.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(2-ethylphenyl)butanoate is sourced from PubChem (CID 103440097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).