[1-[(E)-but-2-enyl]azepan-2-yl]methanol

C11H21NO — CID 116637348

IUPAC[1-[(E)-but-2-enyl]azepan-2-yl]methanol
SMILESC/C=C/CN1CCCCCC1CO
InChIInChI=1S/C11H21NO/c1-2-3-8-12-9-6-4-5-7-11(12)10-13/h2-3,11,13H,4-10H2,1H3/b3-2+
InChIKeyLOXRIIUEECNTAU-NSCUHMNNSA-N
MW183.30 g/mol
LogP1.80
Rot. Bonds3

About [1-[(E)-but-2-enyl]azepan-2-yl]methanol

[1-[(E)-but-2-enyl]azepan-2-yl]methanol (PubChem CID 116637348) has the molecular formula C11H21NO and a molecular weight of 183.30 g/mol. Its IUPAC name is [1-[(E)-but-2-enyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(E)-but-2-enyl]azepan-2-yl]methanol
PubChem CID116637348
Molecular FormulaC11H21NO
Molecular Weight183.30 g/mol
Exact Mass183.16
IUPAC Name[1-[(E)-but-2-enyl]azepan-2-yl]methanol
SMILESC/C=C/CN1CCCCCC1CO
InChIInChI=1S/C11H21NO/c1-2-3-8-12-9-6-4-5-7-11(12)10-13/h2-3,11,13H,4-10H2,1H3/b3-2+
InChIKeyLOXRIIUEECNTAU-NSCUHMNNSA-N
XLogP1.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.80
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 [1-[(E)-but-2-enyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(E)-but-2-enyl]azepan-2-yl]methanol (CID 116637348) is [1-[(E)-but-2-enyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(E)-but-2-enyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(E)-but-2-enyl]azepan-2-yl]methanol is C/C=C/CN1CCCCCC1CO.
What is the InChIKey of [1-[(E)-but-2-enyl]azepan-2-yl]methanol?
The InChIKey is LOXRIIUEECNTAU-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H21NO/c1-2-3-8-12-9-6-4-5-7-11(12)10-13/h2-3,11,13H,4-10H2,1H3/b3-2+.
What are the key properties of [1-[(E)-but-2-enyl]azepan-2-yl]methanol?
[1-[(E)-but-2-enyl]azepan-2-yl]methanol has a molecular weight of 183.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-but-2-enyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).