3-phenylbutyl pentanoate

C15H22O2 — CID 101292557

IUPAC3-phenylbutyl pentanoate
SMILESCCCCC(=O)OCCC(C)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-4-10-15(16)17-12-11-13(2)14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeySMTHVULBODRFJC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.91
Rot. Bonds7

About 3-phenylbutyl pentanoate

3-phenylbutyl pentanoate (PubChem CID 101292557) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-phenylbutyl pentanoate.

Molecular Properties

Compound Name3-phenylbutyl pentanoate
PubChem CID101292557
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-phenylbutyl pentanoate
SMILESCCCCC(=O)OCCC(C)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-4-10-15(16)17-12-11-13(2)14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeySMTHVULBODRFJC-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

5-phenylhexyl hexanoate
CID 101292580
[(3R)-3-phenylbutyl] acetate
CID 12598598
butyl 5-phenylheptanoate
CID 175289062
2-phenylpentyl pentanoate
CID 101292559
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
2-phenylbutyl pentanoate
CID 101292556
pentan-2-ylbenzene
CID 17627
2-ethoxycarbonyl-7-phenyloctanoic acid
CID 54027048
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
CID 91718809
[(E)-2-methyl-6-phenylhept-2-enyl] butanoate
CID 91750045

Frequently Asked Questions

What is the IUPAC name of 3-phenylbutyl pentanoate?
The IUPAC name of 3-phenylbutyl pentanoate (CID 101292557) is 3-phenylbutyl pentanoate.
What is the SMILES notation for 3-phenylbutyl pentanoate?
The canonical SMILES for 3-phenylbutyl pentanoate is CCCCC(=O)OCCC(C)c1ccccc1.
What is the InChIKey of 3-phenylbutyl pentanoate?
The InChIKey is SMTHVULBODRFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-10-15(16)17-12-11-13(2)14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3.
What are the key properties of 3-phenylbutyl pentanoate?
3-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 3-phenylbutyl pentanoate is sourced from PubChem (CID 101292557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).