6-(1,4-oxazepan-4-yl)hexan-3-one

C11H21NO2 — CID 106801426

IUPAC6-(1,4-oxazepan-4-yl)hexan-3-one
SMILESCCC(=O)CCCN1CCCOCC1
InChIInChI=1S/C11H21NO2/c1-2-11(13)5-3-6-12-7-4-9-14-10-8-12/h2-10H2,1H3
InChIKeyLPLMTOKVYMJUHC-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.47
Rot. Bonds5

About 6-(1,4-oxazepan-4-yl)hexan-3-one

6-(1,4-oxazepan-4-yl)hexan-3-one (PubChem CID 106801426) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 6-(1,4-oxazepan-4-yl)hexan-3-one.

Molecular Properties

Compound Name6-(1,4-oxazepan-4-yl)hexan-3-one
PubChem CID106801426
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name6-(1,4-oxazepan-4-yl)hexan-3-one
SMILESCCC(=O)CCCN1CCCOCC1
InChIInChI=1S/C11H21NO2/c1-2-11(13)5-3-6-12-7-4-9-14-10-8-12/h2-10H2,1H3
InChIKeyLPLMTOKVYMJUHC-UHFFFAOYSA-N
XLogP1.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-piperidin-1-ylhexan-3-one;hydrochloride
CID 175565932
4-hexyl-1,4-oxazepane
CID 166849903
6-[4-(2-methylpropyl)piperazin-1-yl]hexan-3-one
CID 106801418
5-amino-6-methyl-1-morpholin-4-yloctan-4-one
CID 76787155
3-(1,4-oxazepan-4-yl)propan-1-amine
CID 59833420
methanamine;4-propyl-1,4-oxazepane
CID 169188972
ethane;1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one
CID 145317159
4-hexylmorpholine
CID 3614751
octane-2,6-dione;oxolane
CID 174943370
2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
CID 62972427
6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one
CID 112737680
6-(3-ethylmorpholin-4-yl)hexan-3-one
CID 106801201

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-oxazepan-4-yl)hexan-3-one?
The IUPAC name of 6-(1,4-oxazepan-4-yl)hexan-3-one (CID 106801426) is 6-(1,4-oxazepan-4-yl)hexan-3-one.
What is the SMILES notation for 6-(1,4-oxazepan-4-yl)hexan-3-one?
The canonical SMILES for 6-(1,4-oxazepan-4-yl)hexan-3-one is CCC(=O)CCCN1CCCOCC1.
What is the InChIKey of 6-(1,4-oxazepan-4-yl)hexan-3-one?
The InChIKey is LPLMTOKVYMJUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-11(13)5-3-6-12-7-4-9-14-10-8-12/h2-10H2,1H3.
What are the key properties of 6-(1,4-oxazepan-4-yl)hexan-3-one?
6-(1,4-oxazepan-4-yl)hexan-3-one has a molecular weight of 199.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-oxazepan-4-yl)hexan-3-one is sourced from PubChem (CID 106801426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).