2-methyl-2-(3-oxooctyl)propanedioic acid

C12H20O5 — CID 174958911

IUPAC2-methyl-2-(3-oxooctyl)propanedioic acid
SMILESCCCCCC(=O)CCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O5/c1-3-4-5-6-9(13)7-8-12(2,10(14)15)11(16)17/h3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWLWUMCJZEFJGML-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.09
Rot. Bonds9

About 2-methyl-2-(3-oxooctyl)propanedioic acid

2-methyl-2-(3-oxooctyl)propanedioic acid (PubChem CID 174958911) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-2-(3-oxooctyl)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(3-oxooctyl)propanedioic acid
PubChem CID174958911
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-methyl-2-(3-oxooctyl)propanedioic acid
SMILESCCCCCC(=O)CCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O5/c1-3-4-5-6-9(13)7-8-12(2,10(14)15)11(16)17/h3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWLWUMCJZEFJGML-UHFFFAOYSA-N
XLogP2.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-oxooctyl)propanedioic acid?
The IUPAC name of 2-methyl-2-(3-oxooctyl)propanedioic acid (CID 174958911) is 2-methyl-2-(3-oxooctyl)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(3-oxooctyl)propanedioic acid?
The canonical SMILES for 2-methyl-2-(3-oxooctyl)propanedioic acid is CCCCCC(=O)CCC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-oxooctyl)propanedioic acid?
The InChIKey is WLWUMCJZEFJGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-4-5-6-9(13)7-8-12(2,10(14)15)11(16)17/h3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-(3-oxooctyl)propanedioic acid?
2-methyl-2-(3-oxooctyl)propanedioic acid has a molecular weight of 244.29 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxooctyl)propanedioic acid is sourced from PubChem (CID 174958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).