1-phenylpropan-2-yl butanoate

C13H18O2 — CID 19857768

IUPAC1-phenylpropan-2-yl butanoate
SMILESCCCC(=O)OC(C)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeyANJRGSHRMWLHFZ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.96
Rot. Bonds5

About 1-phenylpropan-2-yl butanoate

1-phenylpropan-2-yl butanoate (PubChem CID 19857768) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-phenylpropan-2-yl butanoate.

Molecular Properties

Compound Name1-phenylpropan-2-yl butanoate
PubChem CID19857768
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-phenylpropan-2-yl butanoate
SMILESCCCC(=O)OC(C)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeyANJRGSHRMWLHFZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.96
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 butanoate?
The IUPAC name of 1-phenylpropan-2-yl butanoate (CID 19857768) is 1-phenylpropan-2-yl butanoate.
What is the SMILES notation for 1-phenylpropan-2-yl butanoate?
The canonical SMILES for 1-phenylpropan-2-yl butanoate is CCCC(=O)OC(C)Cc1ccccc1.
What is the InChIKey of 1-phenylpropan-2-yl butanoate?
The InChIKey is ANJRGSHRMWLHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3.
What are the key properties of 1-phenylpropan-2-yl butanoate?
1-phenylpropan-2-yl butanoate has a molecular weight of 206.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-yl butanoate is sourced from PubChem (CID 19857768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).