1-ethenyl-4-propylazepan-2-one

C11H19NO — CID 18512687

IUPAC1-ethenyl-4-propylazepan-2-one
SMILESC=CN1CCCC(CCC)CC1=O
InChIInChI=1S/C11H19NO/c1-3-6-10-7-5-8-12(4-2)11(13)9-10/h4,10H,2-3,5-9H2,1H3
InChIKeyVMKWJOWAEFWCGU-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.56
Rot. Bonds3

About 1-ethenyl-4-propylazepan-2-one

1-ethenyl-4-propylazepan-2-one (PubChem CID 18512687) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-ethenyl-4-propylazepan-2-one.

Molecular Properties

Compound Name1-ethenyl-4-propylazepan-2-one
PubChem CID18512687
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-ethenyl-4-propylazepan-2-one
SMILESC=CN1CCCC(CCC)CC1=O
InChIInChI=1S/C11H19NO/c1-3-6-10-7-5-8-12(4-2)11(13)9-10/h4,10H,2-3,5-9H2,1H3
InChIKeyVMKWJOWAEFWCGU-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-propylazepan-2-one?
The IUPAC name of 1-ethenyl-4-propylazepan-2-one (CID 18512687) is 1-ethenyl-4-propylazepan-2-one.
What is the SMILES notation for 1-ethenyl-4-propylazepan-2-one?
The canonical SMILES for 1-ethenyl-4-propylazepan-2-one is C=CN1CCCC(CCC)CC1=O.
What is the InChIKey of 1-ethenyl-4-propylazepan-2-one?
The InChIKey is VMKWJOWAEFWCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-6-10-7-5-8-12(4-2)11(13)9-10/h4,10H,2-3,5-9H2,1H3.
What are the key properties of 1-ethenyl-4-propylazepan-2-one?
1-ethenyl-4-propylazepan-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-propylazepan-2-one is sourced from PubChem (CID 18512687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).