3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid

C14H20O3 — CID 115112833

IUPAC3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid
SMILESCOCCCc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-11(14(15)16)10-13-7-5-12(6-8-13)4-3-9-17-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyMGFUEHMUSOFMNF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.53
Rot. Bonds7

About 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid

3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid (PubChem CID 115112833) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid
PubChem CID115112833
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid
SMILESCOCCCc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-11(14(15)16)10-13-7-5-12(6-8-13)4-3-9-17-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyMGFUEHMUSOFMNF-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid 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

3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-[4-[(methoxyamino)methyl]phenyl]-2-methylpropanoic acid
CID 90304871
3-[4-(2-methoxyethyl)phenoxy]-2-methylpropanoic acid
CID 43538057
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid (CID 115112833) is 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid is COCCCc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid?
The InChIKey is MGFUEHMUSOFMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(14(15)16)10-13-7-5-12(6-8-13)4-3-9-17-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid?
3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.53, 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]-2-methylpropanoic acid is sourced from PubChem (CID 115112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).