1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one

C11H19NO2 — CID 116636351

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCCCC1CO
InChIInChI=1S/C11H19NO2/c1-2-6-11(14)12-8-5-3-4-7-10(12)9-13/h2,10,13H,1,3-9H2
InChIKeyUNPCXWCQKVMHRZ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds3

About 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one

1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one (PubChem CID 116636351) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one
PubChem CID116636351
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCCCC1CO
InChIInChI=1S/C11H19NO2/c1-2-6-11(14)12-8-5-3-4-7-10(12)9-13/h2,10,13H,1,3-9H2
InChIKeyUNPCXWCQKVMHRZ-UHFFFAOYSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.33
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-Hydroxyundec-10-en-4-yl)azepan-2-one
CID 57116314
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]but-3-en-1-one
CID 62677785
1-[2-(Hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 62678171
1-[2-(2-Hydroxyethyl)piperidin-1-yl]but-3-en-1-one
CID 62678541
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 101432051
(1-Hept-6-enylazepan-2-yl)methanol
CID 107010129
1-[2-(Hydroxymethyl)azepan-1-yl]prop-2-en-1-one
CID 116634368
(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
CID 116634373
2-Amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
CID 116634582
Cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635890
1-[2-(Hydroxymethyl)azepan-1-yl]propan-1-one
CID 116635984
1-[2-(Hydroxymethyl)azepan-1-yl]pent-4-en-1-one
CID 116636543

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one (CID 116636351) is 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one is C=CCC(=O)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one?
The InChIKey is UNPCXWCQKVMHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-6-11(14)12-8-5-3-4-7-10(12)9-13/h2,10,13H,1,3-9H2.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]but-3-en-1-one is sourced from PubChem (CID 116636351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).