1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate

C23H30O4 — CID 162060418

IUPAC1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
SMILESCC(=O)OC(C)c1ccccc1.CC(C)CC(=O)OCCc1ccccc1
InChIInChI=1S/C13H18O2.C10H12O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12;1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7,11H,8-10H2,1-2H3;3-8H,1-2H3
InChIKeyYZTKHYXVAPHHSU-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.13
Rot. Bonds7

About 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate

1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate (PubChem CID 162060418) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate.

Molecular Properties

Compound Name1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
PubChem CID162060418
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
SMILESCC(=O)OC(C)c1ccccc1.CC(C)CC(=O)OCCc1ccccc1
InChIInChI=1S/C13H18O2.C10H12O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12;1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7,11H,8-10H2,1-2H3;3-8H,1-2H3
InChIKeyYZTKHYXVAPHHSU-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
2-phenylethyl acetate
CID 7654
2-phenylethyl 4-methylpentanoate
CID 69256004
acetic acid;2-phenylethyl acetate
CID 174791962
ethyl 3-oxobutanoate;1-phenylethyl acetate
CID 159161470
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide
CID 11416414
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
1-[3-(chloromethyl)phenyl]ethyl acetate
CID 140542956

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate?
The IUPAC name of 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate (CID 162060418) is 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate.
What is the SMILES notation for 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate?
The canonical SMILES for 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate is CC(=O)OC(C)c1ccccc1.CC(C)CC(=O)OCCc1ccccc1.
What is the InChIKey of 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate?
The InChIKey is YZTKHYXVAPHHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C10H12O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12;1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7,11H,8-10H2,1-2H3;3-8H,1-2H3.
What are the key properties of 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate?
1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate has a molecular weight of 370.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate is sourced from PubChem (CID 162060418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).