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

C14H23NO2 — CID 116636398

IUPACcyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCCCCC1CO
InChIInChI=1S/C14H23NO2/c16-11-13-9-5-2-6-10-15(13)14(17)12-7-3-1-4-8-12/h1,3,12-13,16H,2,4-11H2
InChIKeyPNHMECGSSIRSDS-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.11
Rot. Bonds2

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

cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116636398) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116636398
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namecyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCCCCC1CO
InChIInChI=1S/C14H23NO2/c16-11-13-9-5-2-6-10-15(13)14(17)12-7-3-1-4-8-12/h1,3,12-13,16H,2,4-11H2
InChIKeyPNHMECGSSIRSDS-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.11
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 cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116636398) is cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(C1CC=CCC1)N1CCCCCC1CO.
What is the InChIKey of cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is PNHMECGSSIRSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c16-11-13-9-5-2-6-10-15(13)14(17)12-7-3-1-4-8-12/h1,3,12-13,16H,2,4-11H2.
What are the key properties of cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 237.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116636398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).