4-methoxy-2-(phenoxymethyl)butanoic acid

C12H16O4 — CID 117236995

IUPAC4-methoxy-2-(phenoxymethyl)butanoic acid
SMILESCOCCC(COc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-15-8-7-10(12(13)14)9-16-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyMGHJXSMBCSCZDS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.80
Rot. Bonds7

About 4-methoxy-2-(phenoxymethyl)butanoic acid

4-methoxy-2-(phenoxymethyl)butanoic acid (PubChem CID 117236995) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-methoxy-2-(phenoxymethyl)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(phenoxymethyl)butanoic acid
PubChem CID117236995
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-methoxy-2-(phenoxymethyl)butanoic acid
SMILESCOCCC(COc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-15-8-7-10(12(13)14)9-16-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyMGHJXSMBCSCZDS-UHFFFAOYSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid
CID 117237009
methyl 2-(phenoxymethyl)pentanoate
CID 117242093
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-ethyl-5-phenoxypentanoic acid
CID 62936111
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propanoic acid
CID 102149815
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
(1-methoxy-3-phenoxypropan-2-yl) dihydrogen phosphate
CID 21023120
1-methoxy-5-phenoxypentan-3-one
CID 114998471
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(phenoxymethyl)butanoic acid?
The IUPAC name of 4-methoxy-2-(phenoxymethyl)butanoic acid (CID 117236995) is 4-methoxy-2-(phenoxymethyl)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(phenoxymethyl)butanoic acid?
The canonical SMILES for 4-methoxy-2-(phenoxymethyl)butanoic acid is COCCC(COc1ccccc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-(phenoxymethyl)butanoic acid?
The InChIKey is MGHJXSMBCSCZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-8-7-10(12(13)14)9-16-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14).
What are the key properties of 4-methoxy-2-(phenoxymethyl)butanoic acid?
4-methoxy-2-(phenoxymethyl)butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(phenoxymethyl)butanoic acid is sourced from PubChem (CID 117236995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).