3-hydroxy-2-(3-hydroxyphenyl)propanoic acid

C9H10O4 — CID 22600106

IUPAC3-hydroxy-2-(3-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(CO)c1cccc(O)c1
InChIInChI=1S/C9H10O4/c10-5-8(9(12)13)6-2-1-3-7(11)4-6/h1-4,8,10-11H,5H2,(H,12,13)
InChIKeyDGBMCKWHCNMPPE-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.55
Rot. Bonds3

About 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid

3-hydroxy-2-(3-hydroxyphenyl)propanoic acid (PubChem CID 22600106) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-hydroxyphenyl)propanoic acid
PubChem CID22600106
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name3-hydroxy-2-(3-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(CO)c1cccc(O)c1
InChIInChI=1S/C9H10O4/c10-5-8(9(12)13)6-2-1-3-7(11)4-6/h1-4,8,10-11H,5H2,(H,12,13)
InChIKeyDGBMCKWHCNMPPE-UHFFFAOYSA-N
XLogP0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Homogentisic Acid
CID 780
Dopac
CID 547
3'-Hydroxyphenylacetic acid
CID 12122
3-(3'-Hydroxyphenyl)propionic acid
CID 91
Melilotic acid
CID 873
(+-)-3,4-Dihydroxymandelic acid
CID 85782
3-(3-Hydroxyphenyl)-3-hydroxypropionic acid
CID 102959
2-(4-Hydroxyphenyl)propionic acid
CID 102526
3-Hydroxymandelic acid
CID 86957
Methyl 3,5-dihydroxyphenylacetate
CID 579787
2,5-Dihydroxy-p-benzenediacetic acid
CID 79628
Ethyl 2,5-Dihydroxyphenylacetate
CID 297396

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid (CID 22600106) is 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid is O=C(O)C(CO)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid?
The InChIKey is DGBMCKWHCNMPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-5-8(9(12)13)6-2-1-3-7(11)4-6/h1-4,8,10-11H,5H2,(H,12,13).
What are the key properties of 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid?
3-hydroxy-2-(3-hydroxyphenyl)propanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22600106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).