2-hydroxy-4-methylpentane-1,2,3-tricarboxylate

C9H11O7-3 — CID 22362002

IUPAC2-hydroxy-4-methylpentane-1,2,3-tricarboxylate
SMILESCC(C)C(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H14O7/c1-4(2)6(7(12)13)9(16,8(14)15)3-5(10)11/h4,6,16H,3H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-3
InChIKeyVSLFZLHDNAUFBN-UHFFFAOYSA-K
MW231.18 g/mol
LogP-4.37
Rot. Bonds6

About 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate

2-hydroxy-4-methylpentane-1,2,3-tricarboxylate (PubChem CID 22362002) has the molecular formula C9H11O7-3 and a molecular weight of 231.18 g/mol. Its IUPAC name is 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-hydroxy-4-methylpentane-1,2,3-tricarboxylate
PubChem CID22362002
Molecular FormulaC9H11O7-3
Molecular Weight231.18 g/mol
Exact Mass231.05
IUPAC Name2-hydroxy-4-methylpentane-1,2,3-tricarboxylate
SMILESCC(C)C(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H14O7/c1-4(2)6(7(12)13)9(16,8(14)15)3-5(10)11/h4,6,16H,3H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-3
InChIKeyVSLFZLHDNAUFBN-UHFFFAOYSA-K
XLogP-4.37
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 5-4.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tripotassium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 71587862
dicopper;2-aminoacetate;1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 173124553
2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
CID 4093067
calcium 3-carboxy-2,3-dihydroxypentanedioate
CID 170914892
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;propan-2-ol;hydrate
CID 174833879
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)
CID 173392935
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
disilver;2-hydroxy-2-methylbutanedioate
CID 23440528
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
CID 57373416
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
3-carboxy-3,4,5-trihydroxy-5-oxopentanoate;bis(yttrium)
CID 58097663
tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate
CID 173038355

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate?
The IUPAC name of 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate (CID 22362002) is 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate?
The canonical SMILES for 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate is CC(C)C(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate?
The InChIKey is VSLFZLHDNAUFBN-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H14O7/c1-4(2)6(7(12)13)9(16,8(14)15)3-5(10)11/h4,6,16H,3H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-3.
What are the key properties of 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate?
2-hydroxy-4-methylpentane-1,2,3-tricarboxylate has a molecular weight of 231.18 g/mol, XLogP of -4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylpentane-1,2,3-tricarboxylate is sourced from PubChem (CID 22362002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).