2-(azepan-1-yl)-2-methylundecan-3-one

C18H35NO — CID 79050742

IUPAC2-(azepan-1-yl)-2-methylundecan-3-one
SMILESCCCCCCCCC(=O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H35NO/c1-4-5-6-7-8-11-14-17(20)18(2,3)19-15-12-9-10-13-16-19/h4-16H2,1-3H3
InChIKeyULXSJOAINJRJKN-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.96
Rot. Bonds9

About 2-(azepan-1-yl)-2-methylundecan-3-one

2-(azepan-1-yl)-2-methylundecan-3-one (PubChem CID 79050742) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methylundecan-3-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methylundecan-3-one
PubChem CID79050742
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name2-(azepan-1-yl)-2-methylundecan-3-one
SMILESCCCCCCCCC(=O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H35NO/c1-4-5-6-7-8-11-14-17(20)18(2,3)19-15-12-9-10-13-16-19/h4-16H2,1-3H3
InChIKeyULXSJOAINJRJKN-UHFFFAOYSA-N
XLogP4.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
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 2-(azepan-1-yl)-2-methylundecan-3-one?
The IUPAC name of 2-(azepan-1-yl)-2-methylundecan-3-one (CID 79050742) is 2-(azepan-1-yl)-2-methylundecan-3-one.
What is the SMILES notation for 2-(azepan-1-yl)-2-methylundecan-3-one?
The canonical SMILES for 2-(azepan-1-yl)-2-methylundecan-3-one is CCCCCCCCC(=O)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methylundecan-3-one?
The InChIKey is ULXSJOAINJRJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-4-5-6-7-8-11-14-17(20)18(2,3)19-15-12-9-10-13-16-19/h4-16H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-2-methylundecan-3-one?
2-(azepan-1-yl)-2-methylundecan-3-one has a molecular weight of 281.48 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methylundecan-3-one is sourced from PubChem (CID 79050742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).