hexyl 3-(2-methylpropanoylamino)propanoate

C13H25NO3 — CID 91691936

IUPAChexyl 3-(2-methylpropanoylamino)propanoate
SMILESCCCCCCOC(=O)CCNC(=O)C(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-6-7-10-17-12(15)8-9-14-13(16)11(2)3/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyRNHGEORTQJOUKK-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.27
Rot. Bonds9

About hexyl 3-(2-methylpropanoylamino)propanoate

hexyl 3-(2-methylpropanoylamino)propanoate (PubChem CID 91691936) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is hexyl 3-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Namehexyl 3-(2-methylpropanoylamino)propanoate
PubChem CID91691936
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namehexyl 3-(2-methylpropanoylamino)propanoate
SMILESCCCCCCOC(=O)CCNC(=O)C(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-6-7-10-17-12(15)8-9-14-13(16)11(2)3/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyRNHGEORTQJOUKK-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 hexyl 3-(2-methylpropanoylamino)propanoate?
The IUPAC name of hexyl 3-(2-methylpropanoylamino)propanoate (CID 91691936) is hexyl 3-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for hexyl 3-(2-methylpropanoylamino)propanoate?
The canonical SMILES for hexyl 3-(2-methylpropanoylamino)propanoate is CCCCCCOC(=O)CCNC(=O)C(C)C.
What is the InChIKey of hexyl 3-(2-methylpropanoylamino)propanoate?
The InChIKey is RNHGEORTQJOUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-5-6-7-10-17-12(15)8-9-14-13(16)11(2)3/h11H,4-10H2,1-3H3,(H,14,16).
What are the key properties of hexyl 3-(2-methylpropanoylamino)propanoate?
hexyl 3-(2-methylpropanoylamino)propanoate has a molecular weight of 243.35 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 91691936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).