4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one

C13H25NO3 — CID 116635896

IUPAC4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C13H25NO3/c1-2-17-10-6-8-13(16)14-9-5-3-4-7-12(14)11-15/h12,15H,2-11H2,1H3
InChIKeyWTGUQZMDGVOHJM-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.57
Rot. Bonds6

About 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one

4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one (PubChem CID 116635896) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
PubChem CID116635896
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C13H25NO3/c1-2-17-10-6-8-13(16)14-9-5-3-4-7-12(14)11-15/h12,15H,2-11H2,1H3
InChIKeyWTGUQZMDGVOHJM-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
2-ethoxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410962
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
2-(ethylamino)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634633
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one (CID 116635896) is 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one is CCOCCCC(=O)N1CCCCCC1CO.
What is the InChIKey of 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The InChIKey is WTGUQZMDGVOHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-17-10-6-8-13(16)14-9-5-3-4-7-12(14)11-15/h12,15H,2-11H2,1H3.
What are the key properties of 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one has a molecular weight of 243.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 116635896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).