4-heptyl-1,5-diazonan-2-one

C14H28N2O — CID 10988412

IUPAC4-heptyl-1,5-diazonan-2-one
SMILESCCCCCCCC1CC(=O)NCCCCN1
InChIInChI=1S/C14H28N2O/c1-2-3-4-5-6-9-13-12-14(17)16-11-8-7-10-15-13/h13,15H,2-12H2,1H3,(H,16,17)
InChIKeyWCEGIAVYINFJHZ-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.61
Rot. Bonds6

About 4-heptyl-1,5-diazonan-2-one

4-heptyl-1,5-diazonan-2-one (PubChem CID 10988412) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-heptyl-1,5-diazonan-2-one.

Molecular Properties

Compound Name4-heptyl-1,5-diazonan-2-one
PubChem CID10988412
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name4-heptyl-1,5-diazonan-2-one
SMILESCCCCCCCC1CC(=O)NCCCCN1
InChIInChI=1S/C14H28N2O/c1-2-3-4-5-6-9-13-12-14(17)16-11-8-7-10-15-13/h13,15H,2-12H2,1H3,(H,16,17)
InChIKeyWCEGIAVYINFJHZ-UHFFFAOYSA-N
XLogP2.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-heptyl-1,5-diazonan-2-one?
The IUPAC name of 4-heptyl-1,5-diazonan-2-one (CID 10988412) is 4-heptyl-1,5-diazonan-2-one.
What is the SMILES notation for 4-heptyl-1,5-diazonan-2-one?
The canonical SMILES for 4-heptyl-1,5-diazonan-2-one is CCCCCCCC1CC(=O)NCCCCN1.
What is the InChIKey of 4-heptyl-1,5-diazonan-2-one?
The InChIKey is WCEGIAVYINFJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-2-3-4-5-6-9-13-12-14(17)16-11-8-7-10-15-13/h13,15H,2-12H2,1H3,(H,16,17).
What are the key properties of 4-heptyl-1,5-diazonan-2-one?
4-heptyl-1,5-diazonan-2-one has a molecular weight of 240.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1,5-diazonan-2-one is sourced from PubChem (CID 10988412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).