hexyl 2-(ethoxycarbonylamino)propanoate

C12H23NO4 — CID 6422309

IUPAChexyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-6-7-8-9-17-11(14)10(3)13-12(15)16-5-2/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyVXMQTKSUZIKFJU-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.24
Rot. Bonds8

About hexyl 2-(ethoxycarbonylamino)propanoate

hexyl 2-(ethoxycarbonylamino)propanoate (PubChem CID 6422309) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is hexyl 2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namehexyl 2-(ethoxycarbonylamino)propanoate
PubChem CID6422309
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namehexyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-6-7-8-9-17-11(14)10(3)13-12(15)16-5-2/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyVXMQTKSUZIKFJU-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 2-(ethoxycarbonylamino)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 hexyl 2-(ethoxycarbonylamino)propanoate?
The IUPAC name of hexyl 2-(ethoxycarbonylamino)propanoate (CID 6422309) is hexyl 2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for hexyl 2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for hexyl 2-(ethoxycarbonylamino)propanoate is CCCCCCOC(=O)C(C)NC(=O)OCC.
What is the InChIKey of hexyl 2-(ethoxycarbonylamino)propanoate?
The InChIKey is VXMQTKSUZIKFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-6-7-8-9-17-11(14)10(3)13-12(15)16-5-2/h10H,4-9H2,1-3H3,(H,13,15).
What are the key properties of hexyl 2-(ethoxycarbonylamino)propanoate?
hexyl 2-(ethoxycarbonylamino)propanoate has a molecular weight of 245.32 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 6422309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).