1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate

C24H32O4 — CID 174429425

IUPAC1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1ccccc1.CC(C)C(=O)OCCc1ccccc1
InChIInChI=1S/2C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h4-10H,1-3H3;3-7,10H,8-9H2,1-2H3
InChIKeyQWPHICRPFFBAQH-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.38
Rot. Bonds7

About 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate

1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate (PubChem CID 174429425) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
PubChem CID174429425
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1ccccc1.CC(C)C(=O)OCCc1ccccc1
InChIInChI=1S/2C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h4-10H,1-3H3;3-7,10H,8-9H2,1-2H3
InChIKeyQWPHICRPFFBAQH-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
CID 162060418
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
1-phenylethyl 3-phenyl-2-sulfanylpropanoate
CID 107018416
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
1-iodoethyl 2-phenylethyl carbonate
CID 23449049
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270
2-phenylethyl 2-(3,5-dihydroxyphenyl)propanoate
CID 66702239

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate?
The IUPAC name of 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate (CID 174429425) is 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate.
What is the SMILES notation for 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate?
The canonical SMILES for 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate is CC(C)C(=O)OC(C)c1ccccc1.CC(C)C(=O)OCCc1ccccc1.
What is the InChIKey of 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate?
The InChIKey is QWPHICRPFFBAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h4-10H,1-3H3;3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate?
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate has a molecular weight of 384.52 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate is sourced from PubChem (CID 174429425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).