ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate

C17H26O2 — CID 167383651

IUPACethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
SMILESCCOC(=O)C(c1ccc(C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-7-19-16(18)15(17(4,5)6)14-10-8-13(9-11-14)12(2)3/h8-12,15H,7H2,1-6H3
InChIKeyHEQMYHMWFZIVSB-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.50
Rot. Bonds4

About ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate

ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate (PubChem CID 167383651) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
PubChem CID167383651
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
SMILESCCOC(=O)C(c1ccc(C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-7-19-16(18)15(17(4,5)6)14-10-8-13(9-11-14)12(2)3/h8-12,15H,7H2,1-6H3
InChIKeyHEQMYHMWFZIVSB-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
ethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848294
ethyl 2-(4-propan-2-ylphenyl)-2-(propylamino)propanoate
CID 60796519
ethyl 2-fluoro-2-(4-propan-2-ylphenoxy)acetate
CID 79356641
ethyl 2-(propan-2-ylamino)-2-(4-propan-2-ylphenyl)propanoate
CID 60788346
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate (CID 167383651) is ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate is CCOC(=O)C(c1ccc(C(C)C)cc1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate?
The InChIKey is HEQMYHMWFZIVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-19-16(18)15(17(4,5)6)14-10-8-13(9-11-14)12(2)3/h8-12,15H,7H2,1-6H3.
What are the key properties of ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate?
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate has a molecular weight of 262.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate is sourced from PubChem (CID 167383651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).