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

C13H16O6 — CID 118806428

IUPAC2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
SMILESCOC(=O)CCc1cc(CO)ccc1C(O)C(=O)O
InChIInChI=1S/C13H16O6/c1-19-11(15)5-3-9-6-8(7-14)2-4-10(9)12(16)13(17)18/h2,4,6,12,14,16H,3,5,7H2,1H3,(H,17,18)
InChIKeySCGMIKJHVFHTDB-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.40
Rot. Bonds6

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

2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid (PubChem CID 118806428) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
PubChem CID118806428
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
SMILESCOC(=O)CCc1cc(CO)ccc1C(O)C(=O)O
InChIInChI=1S/C13H16O6/c1-19-11(15)5-3-9-6-8(7-14)2-4-10(9)12(16)13(17)18/h2,4,6,12,14,16H,3,5,7H2,1H3,(H,17,18)
InChIKeySCGMIKJHVFHTDB-UHFFFAOYSA-N
XLogP0.40
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118801741
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
2-hydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 135740859
2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118833423
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656123
2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118804403
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
CID 131612405

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid (CID 118806428) is 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid is COC(=O)CCc1cc(CO)ccc1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid?
The InChIKey is SCGMIKJHVFHTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-19-11(15)5-3-9-6-8(7-14)2-4-10(9)12(16)13(17)18/h2,4,6,12,14,16H,3,5,7H2,1H3,(H,17,18).
What are the key properties of 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid has a molecular weight of 268.26 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 118806428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).