2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid

C14H22O9 — CID 90925465

IUPAC2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(C(=O)O)C(O)C(=O)OC(C(=O)O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H22O9/c1-5(2)7(11(16)17)9(15)14(22)23-10(13(20)21)8(6(3)4)12(18)19/h5-10,15H,1-4H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNYTQMCFXNJVIRK-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.06
Rot. Bonds9

About 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid

2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid (PubChem CID 90925465) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid
PubChem CID90925465
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(C(=O)O)C(O)C(=O)OC(C(=O)O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H22O9/c1-5(2)7(11(16)17)9(15)14(22)23-10(13(20)21)8(6(3)4)12(18)19/h5-10,15H,1-4H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNYTQMCFXNJVIRK-UHFFFAOYSA-N
XLogP0.06
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-Isopropylmalate
CID 5462261
Bis(2-ethylhexyl) malate
CID 92070
Diisoamyl Malate
CID 10308226
3-Isopropylmalic Acid
CID 36
(2R,3S)-3-Isopropylmalate
CID 6857402
(3S,4R,7R,8R,9S)-3,8-dihydroxy-4,7,9-trimethyl-1,5-dioxonane-2,6-dione
CID 168281174
Diisoamyl tartrate
CID 220771
diethyl (2R,3R)-2-methyl-3-hydroxysuccinate
CID 440395
(2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylic acid
CID 168962013
(2S,3S)-2-Hydroxy-3-(1-methylethyl)butanedioic acid
CID 5488912
Di-(2-methylbutyl)-DL-malate
CID 18718393
Diethyl 2-hydroxy-3-methylsuccinate
CID 582908

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid?
The IUPAC name of 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid (CID 90925465) is 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid.
What is the SMILES notation for 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid?
The canonical SMILES for 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid is CC(C)C(C(=O)O)C(O)C(=O)OC(C(=O)O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid?
The InChIKey is NYTQMCFXNJVIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-5(2)7(11(16)17)9(15)14(22)23-10(13(20)21)8(6(3)4)12(18)19/h5-10,15H,1-4H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid?
2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid has a molecular weight of 334.32 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid is sourced from PubChem (CID 90925465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).