3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid

C12H16O4 — CID 83949673

IUPAC3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(O)c(CO)c1
InChIInChI=1S/C12H16O4/c1-2-8(6-12(15)16)9-3-4-11(14)10(5-9)7-13/h3-5,8,13-14H,2,6-7H2,1H3,(H,15,16)
InChIKeyFBSDGIQEKCIRIM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.85
Rot. Bonds5

About 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid

3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid (PubChem CID 83949673) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid
PubChem CID83949673
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(O)c(CO)c1
InChIInChI=1S/C12H16O4/c1-2-8(6-12(15)16)9-3-4-11(14)10(5-9)7-13/h3-5,8,13-14H,2,6-7H2,1H3,(H,15,16)
InChIKeyFBSDGIQEKCIRIM-UHFFFAOYSA-N
XLogP1.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-amino-5-hydroxyhexan-3-yl)-2-(hydroxymethyl)phenol
CID 83920884
2-(hydroxymethyl)-4-[5-(4-hydroxyphenyl)hexan-3-yl]phenol
CID 23391465
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
ethane;3-phenylpentanoic acid
CID 142147200
4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
CID 83920854
4-[1-(1-ethyltriazol-4-yl)butan-2-yl]-2-(hydroxymethyl)phenol
CID 112717061
4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
3-(3-methyl-4-propan-2-yloxyphenyl)pentanoic acid
CID 112516192
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
CID 112501948
2-hydroxy-4-pentan-3-ylbenzoic acid
CID 126760292
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid?
The IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid (CID 83949673) is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(O)c(CO)c1.
What is the InChIKey of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid?
The InChIKey is FBSDGIQEKCIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-8(6-12(15)16)9-3-4-11(14)10(5-9)7-13/h3-5,8,13-14H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid?
3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]pentanoic acid is sourced from PubChem (CID 83949673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).