2,2-di(propan-2-yl)propanedioic acid

C9H16O4 — CID 22145121

IUPAC2,2-di(propan-2-yl)propanedioic acid
SMILESCC(C)C(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)
InChIKeyCIBQKYNGEIFTDM-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.45
Rot. Bonds4

About 2,2-di(propan-2-yl)propanedioic acid

2,2-di(propan-2-yl)propanedioic acid (PubChem CID 22145121) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2,2-di(propan-2-yl)propanedioic acid
PubChem CID22145121
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2,2-di(propan-2-yl)propanedioic acid
SMILESCC(C)C(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)
InChIKeyCIBQKYNGEIFTDM-UHFFFAOYSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-di(propan-2-yl)propanedioic 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

Malonic acid, diethyl-
CID 68185
Dipropylmalonic acid
CID 74221
3,3-Dimethyl-2-(propan-2-yl)butanoic acid
CID 594058
2-Tert-butylpropanedioic acid
CID 242752
2-Ethyl-3,3-dimethylbutanoic acid
CID 228083
Butyric acid, 2-tert-butyl-3,3-dimethyl-
CID 181711
2-Ethyl-2,3,3-trimethylbutanoic acid
CID 546228
2,3-Dimethyl-2-(propan-2-yl)butanoic acid
CID 246588
2,2-Diethyl-3,3-dimethylbutyric acid
CID 12537174
Diethyl malonic acid monomethyl ester
CID 13329811
2-Ethyl-2-(propan-2-yl)propanedioic acid
CID 23422957
Propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-
CID 46173610

Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)propanedioic acid?
The IUPAC name of 2,2-di(propan-2-yl)propanedioic acid (CID 22145121) is 2,2-di(propan-2-yl)propanedioic acid.
What is the SMILES notation for 2,2-di(propan-2-yl)propanedioic acid?
The canonical SMILES for 2,2-di(propan-2-yl)propanedioic acid is CC(C)C(C(=O)O)(C(=O)O)C(C)C.
What is the InChIKey of 2,2-di(propan-2-yl)propanedioic acid?
The InChIKey is CIBQKYNGEIFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13).
What are the key properties of 2,2-di(propan-2-yl)propanedioic acid?
2,2-di(propan-2-yl)propanedioic acid has a molecular weight of 188.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)propanedioic acid is sourced from PubChem (CID 22145121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).