3-nonanoylazepan-2-one

C15H27NO2 — CID 21226503

IUPAC3-nonanoylazepan-2-one
SMILESCCCCCCCCC(=O)C1CCCCNC1=O
InChIInChI=1S/C15H27NO2/c1-2-3-4-5-6-7-11-14(17)13-10-8-9-12-16-15(13)18/h13H,2-12H2,1H3,(H,16,18)
InChIKeyCLSGAPMZXLVENM-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.22
Rot. Bonds8

About 3-nonanoylazepan-2-one

3-nonanoylazepan-2-one (PubChem CID 21226503) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-nonanoylazepan-2-one.

Molecular Properties

Compound Name3-nonanoylazepan-2-one
PubChem CID21226503
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-nonanoylazepan-2-one
SMILESCCCCCCCCC(=O)C1CCCCNC1=O
InChIInChI=1S/C15H27NO2/c1-2-3-4-5-6-7-11-14(17)13-10-8-9-12-16-15(13)18/h13H,2-12H2,1H3,(H,16,18)
InChIKeyCLSGAPMZXLVENM-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-nonanoylazepan-2-one?
The IUPAC name of 3-nonanoylazepan-2-one (CID 21226503) is 3-nonanoylazepan-2-one.
What is the SMILES notation for 3-nonanoylazepan-2-one?
The canonical SMILES for 3-nonanoylazepan-2-one is CCCCCCCCC(=O)C1CCCCNC1=O.
What is the InChIKey of 3-nonanoylazepan-2-one?
The InChIKey is CLSGAPMZXLVENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-11-14(17)13-10-8-9-12-16-15(13)18/h13H,2-12H2,1H3,(H,16,18).
What are the key properties of 3-nonanoylazepan-2-one?
3-nonanoylazepan-2-one has a molecular weight of 253.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonanoylazepan-2-one is sourced from PubChem (CID 21226503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).