4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid

C16H16O4 — CID 114485771

IUPAC4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cccc(CO)c1
InChIInChI=1S/C16H16O4/c1-11-7-13(16(18)19)5-6-14(11)10-20-15-4-2-3-12(8-15)9-17/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyMIJVXDBVZGIDFO-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.76
Rot. Bonds5

About 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid

4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid (PubChem CID 114485771) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid
PubChem CID114485771
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cccc(CO)c1
InChIInChI=1S/C16H16O4/c1-11-7-13(16(18)19)5-6-14(11)10-20-15-4-2-3-12(8-15)9-17/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyMIJVXDBVZGIDFO-UHFFFAOYSA-N
XLogP2.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]acetic acid
CID 115460733
3-hydroxy-4-[(3-methylphenoxy)methyl]benzoic acid
CID 117219662
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
4-[(3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114486229
6-[[3-(hydroxymethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 106903344
5-[[3-(hydroxymethyl)phenoxy]methyl]thiophene-2-carboxylic acid
CID 55183087
ethyl 2-[3-[(2,4-dimethylphenyl)methoxy]phenyl]acetate
CID 66875325
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid (CID 114485771) is 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1COc1cccc(CO)c1.
What is the InChIKey of 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid?
The InChIKey is MIJVXDBVZGIDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-11-7-13(16(18)19)5-6-14(11)10-20-15-4-2-3-12(8-15)9-17/h2-8,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid?
4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).