methyl 2-(3-propylphenyl)butanoate

C14H20O2 — CID 116545494

IUPACmethyl 2-(3-propylphenyl)butanoate
SMILESCCCc1cccc(C(CC)C(=O)OC)c1
InChIInChI=1S/C14H20O2/c1-4-7-11-8-6-9-12(10-11)13(5-2)14(15)16-3/h6,8-10,13H,4-5,7H2,1-3H3
InChIKeyYBWJENIPUMFJOP-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.31
Rot. Bonds5

About methyl 2-(3-propylphenyl)butanoate

methyl 2-(3-propylphenyl)butanoate (PubChem CID 116545494) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 2-(3-propylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-propylphenyl)butanoate
PubChem CID116545494
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl 2-(3-propylphenyl)butanoate
SMILESCCCc1cccc(C(CC)C(=O)OC)c1
InChIInChI=1S/C14H20O2/c1-4-7-11-8-6-9-12(10-11)13(5-2)14(15)16-3/h6,8-10,13H,4-5,7H2,1-3H3
InChIKeyYBWJENIPUMFJOP-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-(3-propylphenyl)butanoate 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

2-(3-propylphenyl)butanoic acid
CID 116545486
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
ethyl 2-bromo-2-(3-propylphenyl)acetate
CID 142810872
methyl 2-[3-(2-methylpropyl)phenyl]hexanoate
CID 116545509
2-methoxy-1-(3-propylphenyl)butan-1-ol
CID 116710935
methyl 2-hydroxy-2-[3-(2-methoxyethyl)phenyl]acetate
CID 117108625
1-(3-propylphenyl)ethanamine
CID 116543909
methyl 3-propylbenzoate
CID 12861009
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-propylphenyl)butanoate?
The IUPAC name of methyl 2-(3-propylphenyl)butanoate (CID 116545494) is methyl 2-(3-propylphenyl)butanoate.
What is the SMILES notation for methyl 2-(3-propylphenyl)butanoate?
The canonical SMILES for methyl 2-(3-propylphenyl)butanoate is CCCc1cccc(C(CC)C(=O)OC)c1.
What is the InChIKey of methyl 2-(3-propylphenyl)butanoate?
The InChIKey is YBWJENIPUMFJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-7-11-8-6-9-12(10-11)13(5-2)14(15)16-3/h6,8-10,13H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-(3-propylphenyl)butanoate?
methyl 2-(3-propylphenyl)butanoate has a molecular weight of 220.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-propylphenyl)butanoate is sourced from PubChem (CID 116545494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).