3-acetamidopropyl acetate

C7H13NO3 — CID 11344155

IUPAC3-acetamidopropyl acetate
SMILESCC(=O)NCCCOC(C)=O
InChIInChI=1S/C7H13NO3/c1-6(9)8-4-3-5-11-7(2)10/h3-5H2,1-2H3,(H,8,9)
InChIKeyDPWZYRHWCCZPDJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.08
Rot. Bonds4

About 3-acetamidopropyl acetate

3-acetamidopropyl acetate (PubChem CID 11344155) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-acetamidopropyl acetate.

Molecular Properties

Compound Name3-acetamidopropyl acetate
PubChem CID11344155
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name3-acetamidopropyl acetate
SMILESCC(=O)NCCCOC(C)=O
InChIInChI=1S/C7H13NO3/c1-6(9)8-4-3-5-11-7(2)10/h3-5H2,1-2H3,(H,8,9)
InChIKeyDPWZYRHWCCZPDJ-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetamidopropyl acetate 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-acetamidopropyl acetate?
The IUPAC name of 3-acetamidopropyl acetate (CID 11344155) is 3-acetamidopropyl acetate.
What is the SMILES notation for 3-acetamidopropyl acetate?
The canonical SMILES for 3-acetamidopropyl acetate is CC(=O)NCCCOC(C)=O.
What is the InChIKey of 3-acetamidopropyl acetate?
The InChIKey is DPWZYRHWCCZPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(9)8-4-3-5-11-7(2)10/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-acetamidopropyl acetate?
3-acetamidopropyl acetate has a molecular weight of 159.19 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl acetate is sourced from PubChem (CID 11344155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).