4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid

C13H18O4 — CID 60793375

IUPAC4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
SMILESCOCCC(Cc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C13H18O4/c1-16-7-6-11(13(14)15)8-10-4-3-5-12(9-10)17-2/h3-5,9,11H,6-8H2,1-2H3,(H,14,15)
InChIKeyJQZWOQUUDUNFBB-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds7

About 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid

4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid (PubChem CID 60793375) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
PubChem CID60793375
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
SMILESCOCCC(Cc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C13H18O4/c1-16-7-6-11(13(14)15)8-10-4-3-5-12(9-10)17-2/h3-5,9,11H,6-8H2,1-2H3,(H,14,15)
InChIKeyJQZWOQUUDUNFBB-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid?
The IUPAC name of 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid (CID 60793375) is 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid is COCCC(Cc1cccc(OC)c1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid?
The InChIKey is JQZWOQUUDUNFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-16-7-6-11(13(14)15)8-10-4-3-5-12(9-10)17-2/h3-5,9,11H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid?
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 60793375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).