4-hexyl-1,4-oxazepane

C11H23NO — CID 166849903

IUPAC4-hexyl-1,4-oxazepane
SMILESCCCCCCN1CCCOCC1
InChIInChI=1S/C11H23NO/c1-2-3-4-5-7-12-8-6-10-13-11-9-12/h2-11H2,1H3
InChIKeySVGOJWWNVUKFJZ-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.29
Rot. Bonds5

About 4-hexyl-1,4-oxazepane

4-hexyl-1,4-oxazepane (PubChem CID 166849903) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 4-hexyl-1,4-oxazepane.

Molecular Properties

Compound Name4-hexyl-1,4-oxazepane
PubChem CID166849903
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name4-hexyl-1,4-oxazepane
SMILESCCCCCCN1CCCOCC1
InChIInChI=1S/C11H23NO/c1-2-3-4-5-7-12-8-6-10-13-11-9-12/h2-11H2,1H3
InChIKeySVGOJWWNVUKFJZ-UHFFFAOYSA-N
XLogP2.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.29
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

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1-butylpyrrolidine;1,4-dioxane
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1-dodecylazepane
CID 3366129
18-morpholin-4-yloctadecan-7-ol
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6-(1,4-oxazepan-4-yl)hexan-3-one
CID 106801426
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1,4-oxazepane?
The IUPAC name of 4-hexyl-1,4-oxazepane (CID 166849903) is 4-hexyl-1,4-oxazepane.
What is the SMILES notation for 4-hexyl-1,4-oxazepane?
The canonical SMILES for 4-hexyl-1,4-oxazepane is CCCCCCN1CCCOCC1.
What is the InChIKey of 4-hexyl-1,4-oxazepane?
The InChIKey is SVGOJWWNVUKFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO/c1-2-3-4-5-7-12-8-6-10-13-11-9-12/h2-11H2,1H3.
What are the key properties of 4-hexyl-1,4-oxazepane?
4-hexyl-1,4-oxazepane has a molecular weight of 185.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1,4-oxazepane is sourced from PubChem (CID 166849903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).