2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid

C17H28O12 — CID 159000769

IUPAC2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
SMILESCC(CC(=O)O)C(=O)O.CC(CCC(=O)O)C(=O)O.CCC(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H10O4.C5H8O4/c1-4(6(9)10)2-3-5(7)8;1-2-4(6(9)10)3-5(7)8;1-3(5(8)9)2-4(6)7/h2*4H,2-3H2,1H3,(H,7,8)(H,9,10);3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyJRHSJDBDJQPURF-UHFFFAOYSA-N
MW424.40 g/mol
LogP1.33
Rot. Bonds11

About 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid

2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid (PubChem CID 159000769) has the molecular formula C17H28O12 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid.

Molecular Properties

Compound Name2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
PubChem CID159000769
Molecular FormulaC17H28O12
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Name2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
SMILESCC(CC(=O)O)C(=O)O.CC(CCC(=O)O)C(=O)O.CCC(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H10O4.C5H8O4/c1-4(6(9)10)2-3-5(7)8;1-2-4(6(9)10)3-5(7)8;1-3(5(8)9)2-4(6)7/h2*4H,2-3H2,1H3,(H,7,8)(H,9,10);3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyJRHSJDBDJQPURF-UHFFFAOYSA-N
XLogP1.33
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-ethylbutanedioic acid
CID 6997245
2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid
CID 118196670
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
hexane-1,2,5-tricarboxylic acid
CID 14251275
calcium;hydride;2-methylpentanedioic acid
CID 173414295
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
octane-1,2,5,6-tetracarboxylic acid
CID 22439322
2-(4-carboxyhexylamino)pentanedioic acid
CID 160711240
(2S)-2-propylbutanedioic acid
CID 12648185

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid?
The IUPAC name of 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid (CID 159000769) is 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid.
What is the SMILES notation for 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid?
The canonical SMILES for 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid is CC(CC(=O)O)C(=O)O.CC(CCC(=O)O)C(=O)O.CCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid?
The InChIKey is JRHSJDBDJQPURF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O4.C5H8O4/c1-4(6(9)10)2-3-5(7)8;1-2-4(6(9)10)3-5(7)8;1-3(5(8)9)2-4(6)7/h2*4H,2-3H2,1H3,(H,7,8)(H,9,10);3H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid?
2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid has a molecular weight of 424.40 g/mol, XLogP of 1.33, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid is sourced from PubChem (CID 159000769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).