ethyl acetate;1-methyl-4-phenylbenzene

C17H20O2 — CID 54016895

IUPACethyl acetate;1-methyl-4-phenylbenzene
SMILESCCOC(C)=O.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C4H8O2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-6-4(2)5/h2-10H,1H3;3H2,1-2H3
InChIKeyKWGHDRWKYIGSPL-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.23
Rot. Bonds2

About ethyl acetate;1-methyl-4-phenylbenzene

ethyl acetate;1-methyl-4-phenylbenzene (PubChem CID 54016895) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl acetate;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Nameethyl acetate;1-methyl-4-phenylbenzene
PubChem CID54016895
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Nameethyl acetate;1-methyl-4-phenylbenzene
SMILESCCOC(C)=O.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C4H8O2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-6-4(2)5/h2-10H,1H3;3H2,1-2H3
InChIKeyKWGHDRWKYIGSPL-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;1-methyl-4-phenylbenzene?
The IUPAC name of ethyl acetate;1-methyl-4-phenylbenzene (CID 54016895) is ethyl acetate;1-methyl-4-phenylbenzene.
What is the SMILES notation for ethyl acetate;1-methyl-4-phenylbenzene?
The canonical SMILES for ethyl acetate;1-methyl-4-phenylbenzene is CCOC(C)=O.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl acetate;1-methyl-4-phenylbenzene?
The InChIKey is KWGHDRWKYIGSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C4H8O2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-6-4(2)5/h2-10H,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;1-methyl-4-phenylbenzene?
ethyl acetate;1-methyl-4-phenylbenzene has a molecular weight of 256.34 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;1-methyl-4-phenylbenzene is sourced from PubChem (CID 54016895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).