N-hexyl-N-methyl-2-oxooxolane-3-carboxamide

C12H21NO3 — CID 57391008

IUPACN-hexyl-N-methyl-2-oxooxolane-3-carboxamide
SMILESCCCCCCN(C)C(=O)C1CCOC1=O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-8-13(2)11(14)10-7-9-16-12(10)15/h10H,3-9H2,1-2H3
InChIKeyXJDFQBKZOWNOQY-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds6

About N-hexyl-N-methyl-2-oxooxolane-3-carboxamide

N-hexyl-N-methyl-2-oxooxolane-3-carboxamide (PubChem CID 57391008) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-hexyl-N-methyl-2-oxooxolane-3-carboxamide.

Molecular Properties

Compound NameN-hexyl-N-methyl-2-oxooxolane-3-carboxamide
PubChem CID57391008
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-hexyl-N-methyl-2-oxooxolane-3-carboxamide
SMILESCCCCCCN(C)C(=O)C1CCOC1=O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-8-13(2)11(14)10-7-9-16-12(10)15/h10H,3-9H2,1-2H3
InChIKeyXJDFQBKZOWNOQY-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-methyl-2-oxooxolane-3-carboxamide?
The IUPAC name of N-hexyl-N-methyl-2-oxooxolane-3-carboxamide (CID 57391008) is N-hexyl-N-methyl-2-oxooxolane-3-carboxamide.
What is the SMILES notation for N-hexyl-N-methyl-2-oxooxolane-3-carboxamide?
The canonical SMILES for N-hexyl-N-methyl-2-oxooxolane-3-carboxamide is CCCCCCN(C)C(=O)C1CCOC1=O.
What is the InChIKey of N-hexyl-N-methyl-2-oxooxolane-3-carboxamide?
The InChIKey is XJDFQBKZOWNOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-4-5-6-8-13(2)11(14)10-7-9-16-12(10)15/h10H,3-9H2,1-2H3.
What are the key properties of N-hexyl-N-methyl-2-oxooxolane-3-carboxamide?
N-hexyl-N-methyl-2-oxooxolane-3-carboxamide has a molecular weight of 227.30 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-methyl-2-oxooxolane-3-carboxamide is sourced from PubChem (CID 57391008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).