4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid

C16H24O4 — CID 103181432

IUPAC4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
SMILESCOCCCOCCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H24O4/c1-13-5-3-6-14(11-13)12-15(16(17)18)7-10-20-9-4-8-19-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3,(H,17,18)
InChIKeyDKQPFNNLNZBVSN-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.68
Rot. Bonds10

About 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid

4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid (PubChem CID 103181432) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
PubChem CID103181432
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
SMILESCOCCCOCCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H24O4/c1-13-5-3-6-14(11-13)12-15(16(17)18)7-10-20-9-4-8-19-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3,(H,17,18)
InChIKeyDKQPFNNLNZBVSN-UHFFFAOYSA-N
XLogP2.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
CID 65180769
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-benzyl-4-propoxybutanoic acid
CID 106454836
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243018
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
1-(2-bromo-4-methoxybutyl)-3-methylbenzene
CID 63016524

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid?
The IUPAC name of 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid (CID 103181432) is 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid?
The canonical SMILES for 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid is COCCCOCCC(Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid?
The InChIKey is DKQPFNNLNZBVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-13-5-3-6-14(11-13)12-15(16(17)18)7-10-20-9-4-8-19-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid?
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid has a molecular weight of 280.36 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 103181432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).