heptyl 2-(ethoxycarbonylamino)propanoate

C13H25NO4 — CID 6422310

IUPACheptyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C13H25NO4/c1-4-6-7-8-9-10-18-12(15)11(3)14-13(16)17-5-2/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyMLBJUTHIZUXARJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.63
Rot. Bonds9

About heptyl 2-(ethoxycarbonylamino)propanoate

heptyl 2-(ethoxycarbonylamino)propanoate (PubChem CID 6422310) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is heptyl 2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameheptyl 2-(ethoxycarbonylamino)propanoate
PubChem CID6422310
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameheptyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C13H25NO4/c1-4-6-7-8-9-10-18-12(15)11(3)14-13(16)17-5-2/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyMLBJUTHIZUXARJ-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 2-(ethoxycarbonylamino)propanoate?
The IUPAC name of heptyl 2-(ethoxycarbonylamino)propanoate (CID 6422310) is heptyl 2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for heptyl 2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for heptyl 2-(ethoxycarbonylamino)propanoate is CCCCCCCOC(=O)C(C)NC(=O)OCC.
What is the InChIKey of heptyl 2-(ethoxycarbonylamino)propanoate?
The InChIKey is MLBJUTHIZUXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-6-7-8-9-10-18-12(15)11(3)14-13(16)17-5-2/h11H,4-10H2,1-3H3,(H,14,16).
What are the key properties of heptyl 2-(ethoxycarbonylamino)propanoate?
heptyl 2-(ethoxycarbonylamino)propanoate has a molecular weight of 259.35 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 6422310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).