4-(4-methoxyphenoxy)-3-methylbutanoic acid

C12H16O4 — CID 112508051

IUPAC4-(4-methoxyphenoxy)-3-methylbutanoic acid
SMILESCOc1ccc(OCC(C)CC(=O)O)cc1
InChIInChI=1S/C12H16O4/c1-9(7-12(13)14)8-16-11-5-3-10(15-2)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyPFVMATPQUBZKLN-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.18
Rot. Bonds6

About 4-(4-methoxyphenoxy)-3-methylbutanoic acid

4-(4-methoxyphenoxy)-3-methylbutanoic acid (PubChem CID 112508051) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-3-methylbutanoic acid
PubChem CID112508051
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(4-methoxyphenoxy)-3-methylbutanoic acid
SMILESCOc1ccc(OCC(C)CC(=O)O)cc1
InChIInChI=1S/C12H16O4/c1-9(7-12(13)14)8-16-11-5-3-10(15-2)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyPFVMATPQUBZKLN-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
2-[(4-methoxyphenoxy)methyl]-4-methylpentanoic acid
CID 117242245
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(2S)-1-(4-methoxyphenoxy)propan-2-amine
CID 7263362
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
methyl 2-[(4-methoxyphenoxy)methyl]-4-methylpentanoate
CID 117242247
3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
CID 112508529
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-3-methylbutanoic acid?
The IUPAC name of 4-(4-methoxyphenoxy)-3-methylbutanoic acid (CID 112508051) is 4-(4-methoxyphenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-methoxyphenoxy)-3-methylbutanoic acid?
The canonical SMILES for 4-(4-methoxyphenoxy)-3-methylbutanoic acid is COc1ccc(OCC(C)CC(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)-3-methylbutanoic acid?
The InChIKey is PFVMATPQUBZKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(7-12(13)14)8-16-11-5-3-10(15-2)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 4-(4-methoxyphenoxy)-3-methylbutanoic acid?
4-(4-methoxyphenoxy)-3-methylbutanoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 112508051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).