2-phenylpropyl butanoate

C13H18O2 — CID 576263

IUPAC2-phenylpropyl butanoate
SMILESCCCC(=O)OCC(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeySKLXPNZDCBPHCS-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.13
Rot. Bonds5

About 2-phenylpropyl butanoate

2-phenylpropyl butanoate (PubChem CID 576263) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-phenylpropyl butanoate.

Molecular Properties

Compound Name2-phenylpropyl butanoate
PubChem CID576263
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-phenylpropyl butanoate
SMILESCCCC(=O)OCC(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeySKLXPNZDCBPHCS-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
2-Phenylethyl propionate
CID 31225
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
2-Phenylethyl Acetate
CID 7654
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl butanoate?
The IUPAC name of 2-phenylpropyl butanoate (CID 576263) is 2-phenylpropyl butanoate.
What is the SMILES notation for 2-phenylpropyl butanoate?
The canonical SMILES for 2-phenylpropyl butanoate is CCCC(=O)OCC(C)c1ccccc1.
What is the InChIKey of 2-phenylpropyl butanoate?
The InChIKey is SKLXPNZDCBPHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3.
What are the key properties of 2-phenylpropyl butanoate?
2-phenylpropyl butanoate has a molecular weight of 206.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl butanoate is sourced from PubChem (CID 576263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).