cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone

C13H21NO2 — CID 116635890

IUPACcyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CC=CC1)N1CCCCCC1CO
InChIInChI=1S/C13H21NO2/c15-10-12-8-2-1-5-9-14(12)13(16)11-6-3-4-7-11/h3-4,11-12,15H,1-2,5-10H2
InChIKeyNENGOGQHYAHHGT-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.72
Rot. Bonds2

About cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone

cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116635890) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116635890
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namecyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CC=CC1)N1CCCCCC1CO
InChIInChI=1S/C13H21NO2/c15-10-12-8-2-1-5-9-14(12)13(16)11-6-3-4-7-11/h3-4,11-12,15H,1-2,5-10H2
InChIKeyNENGOGQHYAHHGT-UHFFFAOYSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116635890) is cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(C1CC=CC1)N1CCCCCC1CO.
What is the InChIKey of cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is NENGOGQHYAHHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c15-10-12-8-2-1-5-9-14(12)13(16)11-6-3-4-7-11/h3-4,11-12,15H,1-2,5-10H2.
What are the key properties of cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 223.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116635890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).