2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid

C12H14O7 — CID 150346240

IUPAC2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid
SMILESO=C(O)C(O)CC(O)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14O7/c13-8-3-1-7(2-4-8)5-12(19,11(17)18)6-9(14)10(15)16/h1-4,9,13-14,19H,5-6H2,(H,15,16)(H,17,18)
InChIKeyGSTRYHASMXRDSI-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.41
Rot. Bonds6

About 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid

2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid (PubChem CID 150346240) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid
PubChem CID150346240
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid
SMILESO=C(O)C(O)CC(O)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14O7/c13-8-3-1-7(2-4-8)5-12(19,11(17)18)6-9(14)10(15)16/h1-4,9,13-14,19H,5-6H2,(H,15,16)(H,17,18)
InChIKeyGSTRYHASMXRDSI-UHFFFAOYSA-N
XLogP-0.41
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dihydroxy-5-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]pentanoic acid
CID 57175393
(2S)-2-hydroxy-5-(4-hydroxyphenyl)pentanoic acid
CID 139906283
4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175404414
(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
(2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
CID 157487068
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
CID 121320325
(2S)-2-hydroxy-3-[[2-(4-hydroxyphenyl)acetyl]amino]propanoic acid
CID 107833634
(2R)-2-amino-3-(4-hydroxyphenyl)-2-phosphonopropanoic acid
CID 66892564
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid?
The IUPAC name of 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid (CID 150346240) is 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid.
What is the SMILES notation for 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid?
The canonical SMILES for 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid is O=C(O)C(O)CC(O)(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid?
The InChIKey is GSTRYHASMXRDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c13-8-3-1-7(2-4-8)5-12(19,11(17)18)6-9(14)10(15)16/h1-4,9,13-14,19H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid?
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid has a molecular weight of 270.24 g/mol, XLogP of -0.41, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid is sourced from PubChem (CID 150346240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).