3-[4-(3-methoxypropyl)phenyl]propanoic acid

C13H18O3 — CID 58454931

IUPAC3-[4-(3-methoxypropyl)phenyl]propanoic acid
SMILESCOCCCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-16-10-2-3-11-4-6-12(7-5-11)8-9-13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyPWDXIFMZEFUKPL-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.28
Rot. Bonds7

About 3-[4-(3-methoxypropyl)phenyl]propanoic acid

3-[4-(3-methoxypropyl)phenyl]propanoic acid (PubChem CID 58454931) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[4-(3-methoxypropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxypropyl)phenyl]propanoic acid
PubChem CID58454931
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-[4-(3-methoxypropyl)phenyl]propanoic acid
SMILESCOCCCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-16-10-2-3-11-4-6-12(7-5-11)8-9-13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyPWDXIFMZEFUKPL-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid
CID 115112833
3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 84758632
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
CID 28760119
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-[4-(3-methoxybutyl)phenyl]propanoic acid
CID 117114845
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
2-[4-(3-methoxypropyl)phenyl]ethyl-dioxido-oxo-λ5-phosphane
CID 58454934

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxypropyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-methoxypropyl)phenyl]propanoic acid (CID 58454931) is 3-[4-(3-methoxypropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methoxypropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-methoxypropyl)phenyl]propanoic acid is COCCCc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(3-methoxypropyl)phenyl]propanoic acid?
The InChIKey is PWDXIFMZEFUKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-16-10-2-3-11-4-6-12(7-5-11)8-9-13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15).
What are the key properties of 3-[4-(3-methoxypropyl)phenyl]propanoic acid?
3-[4-(3-methoxypropyl)phenyl]propanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropyl)phenyl]propanoic acid is sourced from PubChem (CID 58454931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).