heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate

C16H29NO4 — CID 91722418

IUPACheptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
SMILESC=CCCOC(=O)N(C)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C16H29NO4/c1-5-7-9-10-11-13-20-15(18)14(3)17(4)16(19)21-12-8-6-2/h6,14H,2,5,7-13H2,1,3-4H3
InChIKeyWWWKZUKESDFZMR-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.53
Rot. Bonds11

About heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate

heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate (PubChem CID 91722418) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameheptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
PubChem CID91722418
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameheptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
SMILESC=CCCOC(=O)N(C)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C16H29NO4/c1-5-7-9-10-11-13-20-15(18)14(3)17(4)16(19)21-12-8-6-2/h6,14H,2,5,7-13H2,1,3-4H3
InChIKeyWWWKZUKESDFZMR-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate 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 heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate (CID 91722418) is heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate is C=CCCOC(=O)N(C)C(C)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The InChIKey is WWWKZUKESDFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-7-9-10-11-13-20-15(18)14(3)17(4)16(19)21-12-8-6-2/h6,14H,2,5,7-13H2,1,3-4H3.
What are the key properties of heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate has a molecular weight of 299.41 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91722418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).