2-pentan-2-yloxyethyl 3-oxobutanoate

C11H20O4 — CID 59193436

IUPAC2-pentan-2-yloxyethyl 3-oxobutanoate
SMILESCCCC(C)OCCOC(=O)CC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-10(3)14-6-7-15-11(13)8-9(2)12/h10H,4-8H2,1-3H3
InChIKeyXEUJRNXJNQBFHB-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.71
Rot. Bonds8

About 2-pentan-2-yloxyethyl 3-oxobutanoate

2-pentan-2-yloxyethyl 3-oxobutanoate (PubChem CID 59193436) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-pentan-2-yloxyethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-pentan-2-yloxyethyl 3-oxobutanoate
PubChem CID59193436
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-pentan-2-yloxyethyl 3-oxobutanoate
SMILESCCCC(C)OCCOC(=O)CC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-10(3)14-6-7-15-11(13)8-9(2)12/h10H,4-8H2,1-3H3
InChIKeyXEUJRNXJNQBFHB-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-pentan-2-yloxyethyl 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

2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278
3,5-dimethyldodecyl 3-oxobutanoate
CID 174762891
2-methyl-4-pentan-2-yloxy-2-(propylamino)butanamide
CID 102984400
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
CID 157257666
CID 157257666
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 89143249
pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate
CID 126726075
2-[(2S)-pentan-2-yl]oxyethanol
CID 89167429
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-yloxyethyl 3-oxobutanoate?
The IUPAC name of 2-pentan-2-yloxyethyl 3-oxobutanoate (CID 59193436) is 2-pentan-2-yloxyethyl 3-oxobutanoate.
What is the SMILES notation for 2-pentan-2-yloxyethyl 3-oxobutanoate?
The canonical SMILES for 2-pentan-2-yloxyethyl 3-oxobutanoate is CCCC(C)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2-pentan-2-yloxyethyl 3-oxobutanoate?
The InChIKey is XEUJRNXJNQBFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-10(3)14-6-7-15-11(13)8-9(2)12/h10H,4-8H2,1-3H3.
What are the key properties of 2-pentan-2-yloxyethyl 3-oxobutanoate?
2-pentan-2-yloxyethyl 3-oxobutanoate has a molecular weight of 216.28 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-yloxyethyl 3-oxobutanoate is sourced from PubChem (CID 59193436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).