2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid

C18H22O14 — CID 162166591

IUPAC2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C6H8O7.C4H6O5/c9-8(10)6-7-4-2-1-3-5-7;7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7/h1-5H,6H2,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyZNFGEMWDEJGTRN-UHFFFAOYSA-N
MW462.36 g/mol
LogP-1.03
Rot. Bonds10

About 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid

2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid (PubChem CID 162166591) has the molecular formula C18H22O14 and a molecular weight of 462.36 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid
PubChem CID162166591
Molecular FormulaC18H22O14
Molecular Weight462.36 g/mol
Exact Mass462.10
IUPAC Name2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C6H8O7.C4H6O5/c9-8(10)6-7-4-2-1-3-5-7;7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7/h1-5H,6H2,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyZNFGEMWDEJGTRN-UHFFFAOYSA-N
XLogP-1.03
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 5-1.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid?
The IUPAC name of 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid (CID 162166591) is 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid.
What is the SMILES notation for 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid?
The canonical SMILES for 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)Cc1ccccc1.
What is the InChIKey of 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid?
The InChIKey is ZNFGEMWDEJGTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H8O7.C4H6O5/c9-8(10)6-7-4-2-1-3-5-7;7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7/h1-5H,6H2,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid?
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid has a molecular weight of 462.36 g/mol, XLogP of -1.03, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylacetic acid is sourced from PubChem (CID 162166591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).