1-(2-butoxyazepan-1-yl)ethanone

C12H23NO2 — CID 23330128

IUPAC1-(2-butoxyazepan-1-yl)ethanone
SMILESCCCCOC1CCCCCN1C(C)=O
InChIInChI=1S/C12H23NO2/c1-3-4-10-15-12-8-6-5-7-9-13(12)11(2)14/h12H,3-10H2,1-2H3
InChIKeyXFWXJVVAWPMLJM-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.55
Rot. Bonds4

About 1-(2-butoxyazepan-1-yl)ethanone

1-(2-butoxyazepan-1-yl)ethanone (PubChem CID 23330128) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(2-butoxyazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-butoxyazepan-1-yl)ethanone
PubChem CID23330128
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(2-butoxyazepan-1-yl)ethanone
SMILESCCCCOC1CCCCCN1C(C)=O
InChIInChI=1S/C12H23NO2/c1-3-4-10-15-12-8-6-5-7-9-13(12)11(2)14/h12H,3-10H2,1-2H3
InChIKeyXFWXJVVAWPMLJM-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.55
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 1-(2-butoxyazepan-1-yl)ethanone?
The IUPAC name of 1-(2-butoxyazepan-1-yl)ethanone (CID 23330128) is 1-(2-butoxyazepan-1-yl)ethanone.
What is the SMILES notation for 1-(2-butoxyazepan-1-yl)ethanone?
The canonical SMILES for 1-(2-butoxyazepan-1-yl)ethanone is CCCCOC1CCCCCN1C(C)=O.
What is the InChIKey of 1-(2-butoxyazepan-1-yl)ethanone?
The InChIKey is XFWXJVVAWPMLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-10-15-12-8-6-5-7-9-13(12)11(2)14/h12H,3-10H2,1-2H3.
What are the key properties of 1-(2-butoxyazepan-1-yl)ethanone?
1-(2-butoxyazepan-1-yl)ethanone has a molecular weight of 213.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyazepan-1-yl)ethanone is sourced from PubChem (CID 23330128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).