4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid

C16H16O4 — CID 146227717

IUPAC4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc(CO)c2)cc1
InChIInChI=1S/C16H16O4/c17-9-13-2-1-3-14(8-13)11-20-10-12-4-6-15(7-5-12)16(18)19/h1-8,17H,9-11H2,(H,18,19)
InChIKeyYDUYNJVOSILTKF-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.59
Rot. Bonds6

About 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid

4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid (PubChem CID 146227717) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
PubChem CID146227717
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc(CO)c2)cc1
InChIInChI=1S/C16H16O4/c17-9-13-2-1-3-14(8-13)11-20-10-12-4-6-15(7-5-12)16(18)19/h1-8,17H,9-11H2,(H,18,19)
InChIKeyYDUYNJVOSILTKF-UHFFFAOYSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
CID 174540929
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
CID 118200073
4-[(4-tritylphenyl)methoxymethyl]benzoic acid
CID 174525236
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
[3-(2-phenylmethoxyethyl)phenyl]methanol
CID 59371444
benzoic acid;phenylmethanol
CID 175191007
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
CID 91368628

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid (CID 146227717) is 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid is O=C(O)c1ccc(COCc2cccc(CO)c2)cc1.
What is the InChIKey of 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid?
The InChIKey is YDUYNJVOSILTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-9-13-2-1-3-14(8-13)11-20-10-12-4-6-15(7-5-12)16(18)19/h1-8,17H,9-11H2,(H,18,19).
What are the key properties of 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid?
4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid is sourced from PubChem (CID 146227717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).