1-(hexoxymethyl)azepan-2-one

C13H25NO2 — CID 15346510

IUPAC1-(hexoxymethyl)azepan-2-one
SMILESCCCCCCOCN1CCCCCC1=O
InChIInChI=1S/C13H25NO2/c1-2-3-4-8-11-16-12-14-10-7-5-6-9-13(14)15/h2-12H2,1H3
InChIKeyIXCJFHRRPLTTSW-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.94
Rot. Bonds7

About 1-(hexoxymethyl)azepan-2-one

1-(hexoxymethyl)azepan-2-one (PubChem CID 15346510) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(hexoxymethyl)azepan-2-one.

Molecular Properties

Compound Name1-(hexoxymethyl)azepan-2-one
PubChem CID15346510
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(hexoxymethyl)azepan-2-one
SMILESCCCCCCOCN1CCCCCC1=O
InChIInChI=1S/C13H25NO2/c1-2-3-4-8-11-16-12-14-10-7-5-6-9-13(14)15/h2-12H2,1H3
InChIKeyIXCJFHRRPLTTSW-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]azepan-2-one
CID 67979069
1-[4-[(2-oxopiperidin-1-yl)methoxy]butyl]piperidin-2-one
CID 57384624
1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;bis(1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one);1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one;1-[(2-oxopiperidin-1-yl)methoxymethyl]piperidin-2-one;1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]piperidin-2-one;1-[4-[4-(2-oxopyrrolidin-1-yl)butoxy]butyl]pyrrolidin-2-one;1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]pyrrolidin-2-one;1-[2-[(2-oxopyrrolidin-1-yl)methoxy]ethyl]pyrrolidin-2-one;1-[(2-oxopyrrolidin-1-yl)methoxymethyl]pyrrolidin-2-one;1-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]propyl]pyrrolidin-2-one
CID 160575603
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-(4-tetradecoxybutyl)azanium chloride
CID 67875719
1-[(2-oxopyrrolidin-1-yl)methoxymethyl]pyrrolidin-2-one
CID 56986505
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676

Frequently Asked Questions

What is the IUPAC name of 1-(hexoxymethyl)azepan-2-one?
The IUPAC name of 1-(hexoxymethyl)azepan-2-one (CID 15346510) is 1-(hexoxymethyl)azepan-2-one.
What is the SMILES notation for 1-(hexoxymethyl)azepan-2-one?
The canonical SMILES for 1-(hexoxymethyl)azepan-2-one is CCCCCCOCN1CCCCCC1=O.
What is the InChIKey of 1-(hexoxymethyl)azepan-2-one?
The InChIKey is IXCJFHRRPLTTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-8-11-16-12-14-10-7-5-6-9-13(14)15/h2-12H2,1H3.
What are the key properties of 1-(hexoxymethyl)azepan-2-one?
1-(hexoxymethyl)azepan-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexoxymethyl)azepan-2-one is sourced from PubChem (CID 15346510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).