2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid

C12H16O4 — CID 60705654

IUPAC2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-8(2)11(12(14)15)16-10-5-3-9(7-13)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)
InChIKeyCBJJAVHHAPBTPS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.67
Rot. Bonds5

About 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid

2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid (PubChem CID 60705654) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
PubChem CID60705654
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-8(2)11(12(14)15)16-10-5-3-9(7-13)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)
InChIKeyCBJJAVHHAPBTPS-UHFFFAOYSA-N
XLogP1.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 174761695
2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082830
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
[4-[(2R)-2-(4-methylphenoxy)propyl]phenyl]methanol
CID 124567142
[4-[2-[4-(hydroxymethyl)phenoxy]propoxy]phenyl]methanol
CID 118229829
N-carbamoyl-2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082828
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
2-[(3-methyl-2-phenoxybutanoyl)amino]propanoic acid
CID 82042687
3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid
CID 116799986
2-[3-(diethylamino)phenoxy]-3-methylbutanoic acid
CID 43517019

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid (CID 60705654) is 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid is CC(C)C(Oc1ccc(CO)cc1)C(=O)O.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid?
The InChIKey is CBJJAVHHAPBTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)11(12(14)15)16-10-5-3-9(7-13)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid?
2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 60705654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).