2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate

C15H25NO5 — CID 58875522

IUPAC2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
SMILESC=CCNC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H25NO5/c1-5-9-16-12(17)7-8-13(18)20-10-11-21-14(19)15(3,4)6-2/h5H,1,6-11H2,2-4H3,(H,16,17)
InChIKeyUXNSLSKIEHDTLE-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.59
Rot. Bonds10

About 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate

2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 58875522) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
PubChem CID58875522
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
SMILESC=CCNC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H25NO5/c1-5-9-16-12(17)7-8-13(18)20-10-11-21-14(19)15(3,4)6-2/h5H,1,6-11H2,2-4H3,(H,16,17)
InChIKeyUXNSLSKIEHDTLE-UHFFFAOYSA-N
XLogP1.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate (CID 58875522) is 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate is C=CCNC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is UXNSLSKIEHDTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-9-16-12(17)7-8-13(18)20-10-11-21-14(19)15(3,4)6-2/h5H,1,6-11H2,2-4H3,(H,16,17).
What are the key properties of 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 299.37 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58875522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).