4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid

C16H16O3 — CID 174540929

IUPAC4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cccc(CO)c2)cc1
InChIInChI=1S/C16H16O3/c17-11-14-3-1-2-13(10-14)5-4-12-6-8-15(9-7-12)16(18)19/h1-3,6-10,17H,4-5,11H2,(H,18,19)
InChIKeyFDXMFWLWJMCHOW-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.66
Rot. Bonds5

About 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid

4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid (PubChem CID 174540929) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
PubChem CID174540929
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cccc(CO)c2)cc1
InChIInChI=1S/C16H16O3/c17-11-14-3-1-2-13(10-14)5-4-12-6-8-15(9-7-12)16(18)19/h1-3,6-10,17H,4-5,11H2,(H,18,19)
InChIKeyFDXMFWLWJMCHOW-UHFFFAOYSA-N
XLogP2.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
CID 146227717
benzoic acid;phenylmethanol
CID 175191007
4-(2-hydroxyethyl)benzoic acid
CID 506062
[3-(6-phenylhexyl)phenyl]methanol
CID 139920561
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid (CID 174540929) is 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2cccc(CO)c2)cc1.
What is the InChIKey of 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid?
The InChIKey is FDXMFWLWJMCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-11-14-3-1-2-13(10-14)5-4-12-6-8-15(9-7-12)16(18)19/h1-3,6-10,17H,4-5,11H2,(H,18,19).
What are the key properties of 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid?
4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 174540929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).