1-phenylpropan-2-yl acetate

C11H14O2 — CID 16457

IUPAC1-phenylpropan-2-yl acetate
SMILESCC(=O)OC(C)Cc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyLOHDWLZDQXQLJA-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.18
Rot. Bonds3

About 1-phenylpropan-2-yl acetate

1-phenylpropan-2-yl acetate (PubChem CID 16457) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-phenylpropan-2-yl acetate.

Molecular Properties

Compound Name1-phenylpropan-2-yl acetate
PubChem CID16457
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-phenylpropan-2-yl acetate
SMILESCC(=O)OC(C)Cc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyLOHDWLZDQXQLJA-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropan-2-yl acetate?
The IUPAC name of 1-phenylpropan-2-yl acetate (CID 16457) is 1-phenylpropan-2-yl acetate.
What is the SMILES notation for 1-phenylpropan-2-yl acetate?
The canonical SMILES for 1-phenylpropan-2-yl acetate is CC(=O)OC(C)Cc1ccccc1.
What is the InChIKey of 1-phenylpropan-2-yl acetate?
The InChIKey is LOHDWLZDQXQLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-phenylpropan-2-yl acetate?
1-phenylpropan-2-yl acetate has a molecular weight of 178.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-yl acetate is sourced from PubChem (CID 16457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).