2-(3,3-dimethylbutyl)butanedioic acid

C10H18O4 — CID 87993022

IUPAC2-(3,3-dimethylbutyl)butanedioic acid
SMILESCC(C)(C)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-10(2,3)5-4-7(9(13)14)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyDQSNEDZHXIRJDX-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.99
Rot. Bonds5

About 2-(3,3-dimethylbutyl)butanedioic acid

2-(3,3-dimethylbutyl)butanedioic acid (PubChem CID 87993022) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)butanedioic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)butanedioic acid
PubChem CID87993022
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-(3,3-dimethylbutyl)butanedioic acid
SMILESCC(C)(C)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-10(2,3)5-4-7(9(13)14)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyDQSNEDZHXIRJDX-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3,3-dimethylbutyl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5,7-trimethyloctane-1,2,8-tricarboxylic acid
CID 141257260
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2S)-2-propylbutanedioic acid
CID 12648185
3-(hydroxymethyl)-6,6-dimethylheptanoic acid
CID 157483134
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid
CID 115144673
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
2,3,6,6-tetramethylheptanoic acid
CID 81009492
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
2-[(diaminomethylideneamino)methyl]-5,5-dimethylhexanoic acid
CID 162252165

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)butanedioic acid?
The IUPAC name of 2-(3,3-dimethylbutyl)butanedioic acid (CID 87993022) is 2-(3,3-dimethylbutyl)butanedioic acid.
What is the SMILES notation for 2-(3,3-dimethylbutyl)butanedioic acid?
The canonical SMILES for 2-(3,3-dimethylbutyl)butanedioic acid is CC(C)(C)CCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutyl)butanedioic acid?
The InChIKey is DQSNEDZHXIRJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,3)5-4-7(9(13)14)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(3,3-dimethylbutyl)butanedioic acid?
2-(3,3-dimethylbutyl)butanedioic acid has a molecular weight of 202.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)butanedioic acid is sourced from PubChem (CID 87993022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).