3,3-dimethylbutyl 3-oxobutanoate

C10H18O3 — CID 13081174

IUPAC3,3-dimethylbutyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)(C)C
InChIInChI=1S/C10H18O3/c1-8(11)7-9(12)13-6-5-10(2,3)4/h5-7H2,1-4H3
InChIKeyFFKXOBYPHWUMPT-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds4

About 3,3-dimethylbutyl 3-oxobutanoate

3,3-dimethylbutyl 3-oxobutanoate (PubChem CID 13081174) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-oxobutanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-oxobutanoate
PubChem CID13081174
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3,3-dimethylbutyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)(C)C
InChIInChI=1S/C10H18O3/c1-8(11)7-9(12)13-6-5-10(2,3)4/h5-7H2,1-4H3
InChIKeyFFKXOBYPHWUMPT-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutyl 3-oxobutanoate 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

(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate
CID 90949582
3,3-dimethylbutyl 3-(tert-butylamino)propanoate
CID 66224635
3,3-dimethylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863396
2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 89143249
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
CID 175203959
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-oxobutanoate?
The IUPAC name of 3,3-dimethylbutyl 3-oxobutanoate (CID 13081174) is 3,3-dimethylbutyl 3-oxobutanoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-oxobutanoate?
The canonical SMILES for 3,3-dimethylbutyl 3-oxobutanoate is CC(=O)CC(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 3-oxobutanoate?
The InChIKey is FFKXOBYPHWUMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(11)7-9(12)13-6-5-10(2,3)4/h5-7H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 3-oxobutanoate?
3,3-dimethylbutyl 3-oxobutanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-oxobutanoate is sourced from PubChem (CID 13081174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).