4-phenylbutanoate

C10H11O2- — CID 22053264

IUPAC4-phenylbutanoate
SMILESO=C([O-])CCCc1ccccc1
InChIInChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/p-1
InChIKeyOBKXEAXTFZPCHS-UHFFFAOYSA-M
MW163.20 g/mol
LogP0.76
Rot. Bonds4

About 4-phenylbutanoate

4-phenylbutanoate (PubChem CID 22053264) has the molecular formula C10H11O2- and a molecular weight of 163.20 g/mol. Its IUPAC name is 4-phenylbutanoate.

Molecular Properties

Compound Name4-phenylbutanoate
PubChem CID22053264
Molecular FormulaC10H11O2-
Molecular Weight163.20 g/mol
Exact Mass163.08
IUPAC Name4-phenylbutanoate
SMILESO=C([O-])CCCc1ccccc1
InChIInChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/p-1
InChIKeyOBKXEAXTFZPCHS-UHFFFAOYSA-M
XLogP0.76
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenylacetic Acid
CID 999
Phenylpyruvic acid
CID 997
Benzenepropanoic acid
CID 107
4-Phenylbutyric Acid
CID 4775
2-Phenylpropionic acid
CID 10296
Sodium Phenylbutyrate
CID 5258
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutanoate?
The IUPAC name of 4-phenylbutanoate (CID 22053264) is 4-phenylbutanoate.
What is the SMILES notation for 4-phenylbutanoate?
The canonical SMILES for 4-phenylbutanoate is O=C([O-])CCCc1ccccc1.
What is the InChIKey of 4-phenylbutanoate?
The InChIKey is OBKXEAXTFZPCHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/p-1.
What are the key properties of 4-phenylbutanoate?
4-phenylbutanoate has a molecular weight of 163.20 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutanoate is sourced from PubChem (CID 22053264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).