2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid

C15H22O4 — CID 106454843

IUPAC2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
SMILESCCCOCCC(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H22O4/c1-3-9-19-10-8-13(15(16)17)11-12-4-6-14(18-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,16,17)
InChIKeyVIUFWEMTAFQCIJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.76
Rot. Bonds9

About 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid

2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid (PubChem CID 106454843) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
PubChem CID106454843
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
SMILESCCCOCCC(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H22O4/c1-3-9-19-10-8-13(15(16)17)11-12-4-6-14(18-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,16,17)
InChIKeyVIUFWEMTAFQCIJ-UHFFFAOYSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.76
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

2-benzyl-4-propoxybutanoic acid
CID 106454836
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
4-ethyl-2-[(4-methoxyphenyl)methyl]octanoic acid
CID 63402034
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[(4-methoxyphenyl)methyl]hexadecan-2-one
CID 70021103

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid (CID 106454843) is 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid is CCCOCCC(Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid?
The InChIKey is VIUFWEMTAFQCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-9-19-10-8-13(15(16)17)11-12-4-6-14(18-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid?
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid is sourced from PubChem (CID 106454843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).