2-phenylethyl 2,3,3-trimethylbutanoate

C15H22O2 — CID 118040086

IUPAC2-phenylethyl 2,3,3-trimethylbutanoate
SMILESCC(C(=O)OCCc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-12(15(2,3)4)14(16)17-11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyQXTOIVCUUUBXBS-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.45
Rot. Bonds4

About 2-phenylethyl 2,3,3-trimethylbutanoate

2-phenylethyl 2,3,3-trimethylbutanoate (PubChem CID 118040086) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-phenylethyl 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-phenylethyl 2,3,3-trimethylbutanoate
PubChem CID118040086
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-phenylethyl 2,3,3-trimethylbutanoate
SMILESCC(C(=O)OCCc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-12(15(2,3)4)14(16)17-11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyQXTOIVCUUUBXBS-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl acetate
CID 7654
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
acetic acid;2-phenylethyl acetate
CID 174791962
2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 88766857
2-phenylethyl 4-methylpentanoate
CID 69256004
1-iodoethyl 2-phenylethyl carbonate
CID 23449049
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
2-phenylethyl 2-(3,5-dihydroxyphenyl)propanoate
CID 66702239
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2,3,3-trimethylbutanoate?
The IUPAC name of 2-phenylethyl 2,3,3-trimethylbutanoate (CID 118040086) is 2-phenylethyl 2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-phenylethyl 2,3,3-trimethylbutanoate?
The canonical SMILES for 2-phenylethyl 2,3,3-trimethylbutanoate is CC(C(=O)OCCc1ccccc1)C(C)(C)C.
What is the InChIKey of 2-phenylethyl 2,3,3-trimethylbutanoate?
The InChIKey is QXTOIVCUUUBXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12(15(2,3)4)14(16)17-11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-phenylethyl 2,3,3-trimethylbutanoate?
2-phenylethyl 2,3,3-trimethylbutanoate has a molecular weight of 234.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2,3,3-trimethylbutanoate is sourced from PubChem (CID 118040086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).