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

C11H19NO2 — CID 116634373

IUPAC(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCCC1CO
InChIInChI=1S/C11H19NO2/c1-2-6-11(14)12-8-5-3-4-7-10(12)9-13/h2,6,10,13H,3-5,7-9H2,1H3/b6-2+
InChIKeyMWVAPMAYHNFQJR-QHHAFSJGSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds2

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

(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one (PubChem CID 116634373) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
PubChem CID116634373
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCCC1CO
InChIInChI=1S/C11H19NO2/c1-2-6-11(14)12-8-5-3-4-7-10(12)9-13/h2,6,10,13H,3-5,7-9H2,1H3/b6-2+
InChIKeyMWVAPMAYHNFQJR-QHHAFSJGSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-Hydroxyhexan-2-yl)pyrrole-2,5-dione
CID 121483329
(2Z)-N-(8-hydroxyoctyl)-N-methylpenta-2,4-dienamide
CID 130243604
3-Hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
CID 144253699
(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 43421579
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 43421728
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76943938
(E)-N-(2-hydroxycyclohexyl)-N-methylbut-2-enamide
CID 102631755
1-(2-Hydroxycycloheptyl)pyrrole-2,5-dione
CID 104281347
1-[2-(Hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one
CID 104891624
1-[2-(2-Hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one
CID 112748158
(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid
CID 116634324
1-[2-(Hydroxymethyl)azepan-1-yl]prop-2-en-1-one
CID 116634368

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one (CID 116634373) is (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCCCCC1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one?
The InChIKey is MWVAPMAYHNFQJR-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-6-11(14)12-8-5-3-4-7-10(12)9-13/h2,6,10,13H,3-5,7-9H2,1H3/b6-2+.
What are the key properties of (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one?
(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one is sourced from PubChem (CID 116634373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).