ethyl 3-phenylbutanoate

C12H16O2 — CID 570672

IUPACethyl 3-phenylbutanoate
SMILESCCOC(=O)CC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeySJPWEMZQXWYDSY-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-phenylbutanoate

ethyl 3-phenylbutanoate (PubChem CID 570672) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethyl 3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-phenylbutanoate
PubChem CID570672
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethyl 3-phenylbutanoate
SMILESCCOC(=O)CC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeySJPWEMZQXWYDSY-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylbutanoate?
The IUPAC name of ethyl 3-phenylbutanoate (CID 570672) is ethyl 3-phenylbutanoate.
What is the SMILES notation for ethyl 3-phenylbutanoate?
The canonical SMILES for ethyl 3-phenylbutanoate is CCOC(=O)CC(C)c1ccccc1.
What is the InChIKey of ethyl 3-phenylbutanoate?
The InChIKey is SJPWEMZQXWYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 3-phenylbutanoate?
ethyl 3-phenylbutanoate has a molecular weight of 192.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylbutanoate is sourced from PubChem (CID 570672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).