2-(2-methylpropyl)butanedioic acid

C8H14O4 — CID 3031825

IUPAC2-(2-methylpropyl)butanedioic acid
SMILESCC(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-5(2)3-6(8(11)12)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyPIYZBBVETVKTQT-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.21
Rot. Bonds5

About 2-(2-methylpropyl)butanedioic acid

2-(2-methylpropyl)butanedioic acid (PubChem CID 3031825) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(2-methylpropyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)butanedioic acid
PubChem CID3031825
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-(2-methylpropyl)butanedioic acid
SMILESCC(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-5(2)3-6(8(11)12)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyPIYZBBVETVKTQT-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)butanedioic acid?
The IUPAC name of 2-(2-methylpropyl)butanedioic acid (CID 3031825) is 2-(2-methylpropyl)butanedioic acid.
What is the SMILES notation for 2-(2-methylpropyl)butanedioic acid?
The canonical SMILES for 2-(2-methylpropyl)butanedioic acid is CC(C)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylpropyl)butanedioic acid?
The InChIKey is PIYZBBVETVKTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(2)3-6(8(11)12)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-methylpropyl)butanedioic acid?
2-(2-methylpropyl)butanedioic acid has a molecular weight of 174.20 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)butanedioic acid is sourced from PubChem (CID 3031825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).