2-phenylethyl 2-methylpropanoate

C12H16O2 — CID 7655

IUPAC2-phenylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyJDQVBGQWADMTAM-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.43
Rot. Bonds4

About 2-phenylethyl 2-methylpropanoate

2-phenylethyl 2-methylpropanoate (PubChem CID 7655) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-phenylethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-phenylethyl 2-methylpropanoate
PubChem CID7655
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-phenylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyJDQVBGQWADMTAM-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methylpropanoate?
The IUPAC name of 2-phenylethyl 2-methylpropanoate (CID 7655) is 2-phenylethyl 2-methylpropanoate.
What is the SMILES notation for 2-phenylethyl 2-methylpropanoate?
The canonical SMILES for 2-phenylethyl 2-methylpropanoate is CC(C)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-methylpropanoate?
The InChIKey is JDQVBGQWADMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-phenylethyl 2-methylpropanoate?
2-phenylethyl 2-methylpropanoate has a molecular weight of 192.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-methylpropanoate is sourced from PubChem (CID 7655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).