2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C15H25NO2 — CID 116636462

IUPAC2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CCCCCC1CO
InChIInChI=1S/C15H25NO2/c17-12-14-9-5-2-6-10-16(14)15(18)11-13-7-3-1-4-8-13/h7,14,17H,1-6,8-12H2
InChIKeyGQVMXVNSLBVRPT-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.64
Rot. Bonds3

About 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116636462) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116636462
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CCCCCC1CO
InChIInChI=1S/C15H25NO2/c17-12-14-9-5-2-6-10-16(14)15(18)11-13-7-3-1-4-8-13/h7,14,17H,1-6,8-12H2
InChIKeyGQVMXVNSLBVRPT-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 101016448
2-(Cyclohexen-1-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 55212759
2-(cyclohexen-1-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylacetamide
CID 55212955
2-(Cyclohexen-1-yl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 55213150
2-(cyclohexen-1-yl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 63562896
2-(cyclohexen-1-yl)-N,N-bis(2-hydroxyethyl)acetamide
CID 63563088
2-(Cyclohexen-1-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63563279
2-(cyclohexen-1-yl)-N-cyclohexyl-N-(2-hydroxyethyl)acetamide
CID 63563657
2-(cyclohexen-1-yl)-N-cyclopentyl-N-(2-hydroxyethyl)acetamide
CID 63563658
2-(Cyclohexen-1-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 63564031
2-(cyclohexen-1-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 63565549
2-(cyclohexen-1-yl)-N-cyclopropyl-N-(2-hydroxyethyl)acetamide
CID 63565550

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116636462) is 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is O=C(CC1=CCCCC1)N1CCCCCC1CO.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is GQVMXVNSLBVRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c17-12-14-9-5-2-6-10-16(14)15(18)11-13-7-3-1-4-8-13/h7,14,17H,1-6,8-12H2.
What are the key properties of 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 251.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116636462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).