2-phenylethyl butanoate

C12H16O2 — CID 7658

IUPAC2-phenylethyl butanoate
SMILESCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyWFNDDSQUKATKNX-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.57
Rot. Bonds5

About 2-phenylethyl butanoate

2-phenylethyl butanoate (PubChem CID 7658) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-phenylethyl butanoate.

Molecular Properties

Compound Name2-phenylethyl butanoate
PubChem CID7658
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-phenylethyl butanoate
SMILESCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyWFNDDSQUKATKNX-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl butanoate?
The IUPAC name of 2-phenylethyl butanoate (CID 7658) is 2-phenylethyl butanoate.
What is the SMILES notation for 2-phenylethyl butanoate?
The canonical SMILES for 2-phenylethyl butanoate is CCCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl butanoate?
The InChIKey is WFNDDSQUKATKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 2-phenylethyl butanoate?
2-phenylethyl butanoate has a molecular weight of 192.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl butanoate is sourced from PubChem (CID 7658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).