2-(3-propylphenyl)butanoic acid

C13H18O2 — CID 116545486

IUPAC2-(3-propylphenyl)butanoic acid
SMILESCCCc1cccc(C(CC)C(=O)O)c1
InChIInChI=1S/C13H18O2/c1-3-6-10-7-5-8-11(9-10)12(4-2)13(14)15/h5,7-9,12H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyYFOKYFMPCYDXCM-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.22
Rot. Bonds5

About 2-(3-propylphenyl)butanoic acid

2-(3-propylphenyl)butanoic acid (PubChem CID 116545486) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(3-propylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-propylphenyl)butanoic acid
PubChem CID116545486
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(3-propylphenyl)butanoic acid
SMILESCCCc1cccc(C(CC)C(=O)O)c1
InChIInChI=1S/C13H18O2/c1-3-6-10-7-5-8-11(9-10)12(4-2)13(14)15/h5,7-9,12H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyYFOKYFMPCYDXCM-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 2-(3-propylphenyl)butanoate
CID 116545494
2-(3-sulfanylphenyl)butanoic acid
CID 22341621
2-(3-propoxyphenyl)butanoic acid
CID 54432962
2-(3-(125I)iodophenyl)butanoic acid
CID 13147476
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
ethyl 2-bromo-2-(3-propylphenyl)acetate
CID 142810872
(2S)-4-(3-ethylphenyl)-2-phenylbutanoic acid
CID 125466001
(2R)-2-phenyl-4-(3-propan-2-ylphenyl)butanoic acid
CID 125466189
(2S)-2-phenyl-2-[(3-propylphenyl)methylamino]acetic acid
CID 120511809
(2R)-2-phenyl-2-[(3-propylphenyl)methylamino]acetic acid
CID 120510352
1-(3-propylphenyl)ethanamine
CID 116543909
2-(3-propylphenyl)propanal
CID 105436614

Frequently Asked Questions

What is the IUPAC name of 2-(3-propylphenyl)butanoic acid?
The IUPAC name of 2-(3-propylphenyl)butanoic acid (CID 116545486) is 2-(3-propylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-propylphenyl)butanoic acid?
The canonical SMILES for 2-(3-propylphenyl)butanoic acid is CCCc1cccc(C(CC)C(=O)O)c1.
What is the InChIKey of 2-(3-propylphenyl)butanoic acid?
The InChIKey is YFOKYFMPCYDXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-6-10-7-5-8-11(9-10)12(4-2)13(14)15/h5,7-9,12H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-propylphenyl)butanoic acid?
2-(3-propylphenyl)butanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propylphenyl)butanoic acid is sourced from PubChem (CID 116545486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).