2-phenylpropan-2-yl propanoate

C12H16O2 — CID 19356747

IUPAC2-phenylpropan-2-yl propanoate
SMILESCCC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-4-11(13)14-12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyIQUFSSMMCLLUSW-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.87
Rot. Bonds3

About 2-phenylpropan-2-yl propanoate

2-phenylpropan-2-yl propanoate (PubChem CID 19356747) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-phenylpropan-2-yl propanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl propanoate
PubChem CID19356747
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-phenylpropan-2-yl propanoate
SMILESCCC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-4-11(13)14-12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyIQUFSSMMCLLUSW-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl propanoate?
The IUPAC name of 2-phenylpropan-2-yl propanoate (CID 19356747) is 2-phenylpropan-2-yl propanoate.
What is the SMILES notation for 2-phenylpropan-2-yl propanoate?
The canonical SMILES for 2-phenylpropan-2-yl propanoate is CCC(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl propanoate?
The InChIKey is IQUFSSMMCLLUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-11(13)14-12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of 2-phenylpropan-2-yl propanoate?
2-phenylpropan-2-yl propanoate has a molecular weight of 192.26 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl propanoate is sourced from PubChem (CID 19356747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).