methyl 3-phenylpropanoate

C10H12O2 — CID 7643

IUPACmethyl 3-phenylpropanoate
SMILESCOC(=O)CCc1ccccc1
InChIInChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRPUSRLKKXPQSGP-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.79
Rot. Bonds3

About methyl 3-phenylpropanoate

methyl 3-phenylpropanoate (PubChem CID 7643) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-phenylpropanoate
PubChem CID7643
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl 3-phenylpropanoate
SMILESCOC(=O)CCc1ccccc1
InChIInChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRPUSRLKKXPQSGP-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-Phenylethyl propionate
CID 31225
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
2-Phenylethyl Acetate
CID 7654
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylpropanoate?
The IUPAC name of methyl 3-phenylpropanoate (CID 7643) is methyl 3-phenylpropanoate.
What is the SMILES notation for methyl 3-phenylpropanoate?
The canonical SMILES for methyl 3-phenylpropanoate is COC(=O)CCc1ccccc1.
What is the InChIKey of methyl 3-phenylpropanoate?
The InChIKey is RPUSRLKKXPQSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 3-phenylpropanoate?
methyl 3-phenylpropanoate has a molecular weight of 164.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylpropanoate is sourced from PubChem (CID 7643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).