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

C13H25NO — CID 114338847

IUPAC1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol
SMILESC/C=C/CN1CCCCCC1CC(C)O
InChIInChI=1S/C13H25NO/c1-3-4-9-14-10-7-5-6-8-13(14)11-12(2)15/h3-4,12-13,15H,5-11H2,1-2H3/b4-3+
InChIKeyIAKRQUUWVVXDOH-ONEGZZNKSA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds4

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

1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol (PubChem CID 114338847) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol
PubChem CID114338847
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol
SMILESC/C=C/CN1CCCCCC1CC(C)O
InChIInChI=1S/C13H25NO/c1-3-4-9-14-10-7-5-6-8-13(14)11-12(2)15/h3-4,12-13,15H,5-11H2,1-2H3/b4-3+
InChIKeyIAKRQUUWVVXDOH-ONEGZZNKSA-N
XLogP2.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
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

1-(1-Methylazepan-2-yl)propan-2-ol
CID 114338740
1-(1-Propan-2-ylazepan-2-yl)propan-2-ol
CID 114338881
2-(2,5-Dihydropyrrol-1-yl)cycloheptan-1-ol
CID 104550830
1-(1-Pentan-2-ylazepan-2-yl)propan-2-ol
CID 107890496
1-(1-Hept-6-enylazepan-2-yl)propan-2-ol
CID 113904783
1-(1-Prop-2-enylpiperidin-2-yl)propan-2-ol
CID 114338064
1-(1-But-3-en-2-ylpiperidin-2-yl)propan-2-ol
CID 114338080
1-[1-[(E)-but-2-enyl]piperidin-2-yl]propan-2-ol
CID 114338131
1-[1-(3-Methylbut-2-enyl)piperidin-2-yl]propan-2-ol
CID 114338178
1-(1-Butan-2-ylazepan-2-yl)propan-2-ol
CID 114338642
1-(1-Hexylazepan-2-yl)propan-2-ol
CID 114338644
1-(1-Butylazepan-2-yl)propan-2-ol
CID 114338690

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol (CID 114338847) is 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol is C/C=C/CN1CCCCCC1CC(C)O.
What is the InChIKey of 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol?
The InChIKey is IAKRQUUWVVXDOH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-4-9-14-10-7-5-6-8-13(14)11-12(2)15/h3-4,12-13,15H,5-11H2,1-2H3/b4-3+.
What are the key properties of 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol?
1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol has a molecular weight of 211.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).