2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid

C12H22O5 — CID 154981818

IUPAC2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid
SMILESCCC(C)(C(=O)O)C(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C12H22O5/c1-5-11(4,9(14)15)8(13)12(6-2,7-3)10(16)17/h8,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBOQCYMNUWMBVIT-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.74
Rot. Bonds7

About 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid

2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid (PubChem CID 154981818) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid.

Molecular Properties

Compound Name2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid
PubChem CID154981818
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid
SMILESCCC(C)(C(=O)O)C(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C12H22O5/c1-5-11(4,9(14)15)8(13)12(6-2,7-3)10(16)17/h8,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBOQCYMNUWMBVIT-UHFFFAOYSA-N
XLogP1.74
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid?
The IUPAC name of 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid (CID 154981818) is 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid.
What is the SMILES notation for 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid?
The canonical SMILES for 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid is CCC(C)(C(=O)O)C(O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid?
The InChIKey is BOQCYMNUWMBVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-11(4,9(14)15)8(13)12(6-2,7-3)10(16)17/h8,13H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid?
2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid has a molecular weight of 246.30 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid is sourced from PubChem (CID 154981818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).