3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one

C12H23NO2 — CID 170061810

IUPAC3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one
SMILESC=CCC(C)NCCOCC(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-11(4)13-7-8-15-9-12(14)10(2)3/h5,10-11,13H,1,6-9H2,2-4H3
InChIKeyQRPLOLCGTOWVBG-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.78
Rot. Bonds9

About 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one

3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one (PubChem CID 170061810) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one
PubChem CID170061810
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one
SMILESC=CCC(C)NCCOCC(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-11(4)13-7-8-15-9-12(14)10(2)3/h5,10-11,13H,1,6-9H2,2-4H3
InChIKeyQRPLOLCGTOWVBG-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one 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 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one (CID 170061810) is 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one is C=CCC(C)NCCOCC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one?
The InChIKey is QRPLOLCGTOWVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-6-11(4)13-7-8-15-9-12(14)10(2)3/h5,10-11,13H,1,6-9H2,2-4H3.
What are the key properties of 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one?
3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one has a molecular weight of 213.32 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(pent-4-en-2-ylamino)ethoxy]butan-2-one is sourced from PubChem (CID 170061810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).