2-(3-propoxyphenyl)butanoic acid

C13H18O3 — CID 54432962

IUPAC2-(3-propoxyphenyl)butanoic acid
SMILESCCCOc1cccc(C(CC)C(=O)O)c1
InChIInChI=1S/C13H18O3/c1-3-8-16-11-7-5-6-10(9-11)12(4-2)13(14)15/h5-7,9,12H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyWIUKWGFLZIOFNQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.05
Rot. Bonds6

About 2-(3-propoxyphenyl)butanoic acid

2-(3-propoxyphenyl)butanoic acid (PubChem CID 54432962) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(3-propoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-propoxyphenyl)butanoic acid
PubChem CID54432962
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(3-propoxyphenyl)butanoic acid
SMILESCCCOc1cccc(C(CC)C(=O)O)c1
InChIInChI=1S/C13H18O3/c1-3-8-16-11-7-5-6-10(9-11)12(4-2)13(14)15/h5-7,9,12H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyWIUKWGFLZIOFNQ-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-phenoxyphenyl)butanoic acid
CID 69314878
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
2-(3-propylphenyl)butanoic acid
CID 116545486
2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
CID 103377987
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
2-(3-ethoxyphenyl)-2-propoxyacetic acid
CID 83224813
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
N-methyl-1-(3-propoxyphenyl)propan-1-amine
CID 114979549

Frequently Asked Questions

What is the IUPAC name of 2-(3-propoxyphenyl)butanoic acid?
The IUPAC name of 2-(3-propoxyphenyl)butanoic acid (CID 54432962) is 2-(3-propoxyphenyl)butanoic acid.
What is the SMILES notation for 2-(3-propoxyphenyl)butanoic acid?
The canonical SMILES for 2-(3-propoxyphenyl)butanoic acid is CCCOc1cccc(C(CC)C(=O)O)c1.
What is the InChIKey of 2-(3-propoxyphenyl)butanoic acid?
The InChIKey is WIUKWGFLZIOFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-8-16-11-7-5-6-10(9-11)12(4-2)13(14)15/h5-7,9,12H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-propoxyphenyl)butanoic acid?
2-(3-propoxyphenyl)butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propoxyphenyl)butanoic acid is sourced from PubChem (CID 54432962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).