2-(3-methylbutyl)-4-oxopentanedioic acid

C10H16O5 — CID 11615539

IUPAC2-(3-methylbutyl)-4-oxopentanedioic acid
SMILESCC(C)CCC(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16O5/c1-6(2)3-4-7(9(12)13)5-8(11)10(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOGWKEZQQLKLAEL-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.17
Rot. Bonds7

About 2-(3-methylbutyl)-4-oxopentanedioic acid

2-(3-methylbutyl)-4-oxopentanedioic acid (PubChem CID 11615539) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-(3-methylbutyl)-4-oxopentanedioic acid.

Molecular Properties

Compound Name2-(3-methylbutyl)-4-oxopentanedioic acid
PubChem CID11615539
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-(3-methylbutyl)-4-oxopentanedioic acid
SMILESCC(C)CCC(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16O5/c1-6(2)3-4-7(9(12)13)5-8(11)10(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOGWKEZQQLKLAEL-UHFFFAOYSA-N
XLogP1.17
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-methylhexyl)butanedioic acid
CID 174966499
2-(methoxymethyl)-4-oxopentanedioic acid
CID 15097822
sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
CID 44568199
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
2-oxo-4-sulfanylpentanoic acid
CID 88696921
2-[[(2-aminoacetyl)amino]methyl]-5-methylhexanoic acid
CID 87609068
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
4-methoxy-2-oxohexanoic acid
CID 87467117
4-methyl-2-oxopentanoic acid;2-oxopentanoic acid
CID 159940817
(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-4-oxopentanedioic acid?
The IUPAC name of 2-(3-methylbutyl)-4-oxopentanedioic acid (CID 11615539) is 2-(3-methylbutyl)-4-oxopentanedioic acid.
What is the SMILES notation for 2-(3-methylbutyl)-4-oxopentanedioic acid?
The canonical SMILES for 2-(3-methylbutyl)-4-oxopentanedioic acid is CC(C)CCC(CC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-methylbutyl)-4-oxopentanedioic acid?
The InChIKey is OGWKEZQQLKLAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(2)3-4-7(9(12)13)5-8(11)10(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-methylbutyl)-4-oxopentanedioic acid?
2-(3-methylbutyl)-4-oxopentanedioic acid has a molecular weight of 216.23 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-4-oxopentanedioic acid is sourced from PubChem (CID 11615539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).