2-phenylethyl 4-methylpentanoate

C14H20O2 — CID 69256004

IUPAC2-phenylethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C14H20O2/c1-12(2)8-9-14(15)16-11-10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyZFDUAICVBIJPDU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.21
Rot. Bonds6

About 2-phenylethyl 4-methylpentanoate

2-phenylethyl 4-methylpentanoate (PubChem CID 69256004) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-phenylethyl 4-methylpentanoate.

Molecular Properties

Compound Name2-phenylethyl 4-methylpentanoate
PubChem CID69256004
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-phenylethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C14H20O2/c1-12(2)8-9-14(15)16-11-10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyZFDUAICVBIJPDU-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
8-methylnonyl 3-phenylpropanoate
CID 129279386
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
CID 169491826
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
3-methylbutyl 2-phenylacetate
CID 7600
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid
CID 123103841

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methylpentanoate?
The IUPAC name of 2-phenylethyl 4-methylpentanoate (CID 69256004) is 2-phenylethyl 4-methylpentanoate.
What is the SMILES notation for 2-phenylethyl 4-methylpentanoate?
The canonical SMILES for 2-phenylethyl 4-methylpentanoate is CC(C)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-methylpentanoate?
The InChIKey is ZFDUAICVBIJPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-12(2)8-9-14(15)16-11-10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 2-phenylethyl 4-methylpentanoate?
2-phenylethyl 4-methylpentanoate has a molecular weight of 220.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methylpentanoate is sourced from PubChem (CID 69256004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).