2-phenylbutyl pentanoate

C15H22O2 — CID 101292556

IUPAC2-phenylbutyl pentanoate
SMILESCCCCC(=O)OCC(CC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-5-11-15(16)17-12-13(4-2)14-9-7-6-8-10-14/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyUSAIYYKDAGNXQE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.91
Rot. Bonds7

About 2-phenylbutyl pentanoate

2-phenylbutyl pentanoate (PubChem CID 101292556) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-phenylbutyl pentanoate.

Molecular Properties

Compound Name2-phenylbutyl pentanoate
PubChem CID101292556
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-phenylbutyl pentanoate
SMILESCCCCC(=O)OCC(CC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-5-11-15(16)17-12-13(4-2)14-9-7-6-8-10-14/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyUSAIYYKDAGNXQE-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylpentyl pentanoate
CID 101292559
butyl 5-phenylheptanoate
CID 175289062
2-oxo-2-(2-phenylbutoxy)acetic acid
CID 22390935
3-phenylbutyl pentanoate
CID 101292557
2-phenylheptyl hydrogen carbonate
CID 67179630
3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
6-(2,2-diphenylethoxy)-6-oxohexanoic acid
CID 141096193
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
2-butyl-6-phenyloct-2-enamide
CID 140694799
2,3-di(butanoyloxy)propyl 2-phenylbutanoate
CID 141243822

Frequently Asked Questions

What is the IUPAC name of 2-phenylbutyl pentanoate?
The IUPAC name of 2-phenylbutyl pentanoate (CID 101292556) is 2-phenylbutyl pentanoate.
What is the SMILES notation for 2-phenylbutyl pentanoate?
The canonical SMILES for 2-phenylbutyl pentanoate is CCCCC(=O)OCC(CC)c1ccccc1.
What is the InChIKey of 2-phenylbutyl pentanoate?
The InChIKey is USAIYYKDAGNXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-5-11-15(16)17-12-13(4-2)14-9-7-6-8-10-14/h6-10,13H,3-5,11-12H2,1-2H3.
What are the key properties of 2-phenylbutyl pentanoate?
2-phenylbutyl pentanoate has a molecular weight of 234.34 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbutyl pentanoate is sourced from PubChem (CID 101292556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).