2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid

C11H12O5 — CID 134657277

IUPAC2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
SMILESO=CCCc1ccc(C(O)C(=O)O)cc1O
InChIInChI=1S/C11H12O5/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-6,10,13-14H,1-2H2,(H,15,16)
InChIKeyXTYYVLDDFDCPJP-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.64
Rot. Bonds5

About 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid

2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid (PubChem CID 134657277) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
PubChem CID134657277
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
SMILESO=CCCc1ccc(C(O)C(=O)O)cc1O
InChIInChI=1S/C11H12O5/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-6,10,13-14H,1-2H2,(H,15,16)
InChIKeyXTYYVLDDFDCPJP-UHFFFAOYSA-N
XLogP0.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
2-hydroxy-2-[3-hydroxy-4-(methoxymethyl)phenyl]acetic acid
CID 117302661
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
3-(4-fluoro-2-hydroxyphenyl)propanal
CID 117276586
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
2-hydroxy-2-[3-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
CID 118846843
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid (CID 134657277) is 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid is O=CCCc1ccc(C(O)C(=O)O)cc1O.
What is the InChIKey of 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid?
The InChIKey is XTYYVLDDFDCPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-6,10,13-14H,1-2H2,(H,15,16).
What are the key properties of 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid has a molecular weight of 224.21 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 134657277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).