6-heptyl-1,4-oxazepane

C12H25NO — CID 155363719

IUPAC6-heptyl-1,4-oxazepane
SMILESCCCCCCCC1CNCCOC1
InChIInChI=1S/C12H25NO/c1-2-3-4-5-6-7-12-10-13-8-9-14-11-12/h12-13H,2-11H2,1H3
InChIKeyHNVBVJCUPGOYHM-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.58
Rot. Bonds6

About 6-heptyl-1,4-oxazepane

6-heptyl-1,4-oxazepane (PubChem CID 155363719) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 6-heptyl-1,4-oxazepane.

Molecular Properties

Compound Name6-heptyl-1,4-oxazepane
PubChem CID155363719
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name6-heptyl-1,4-oxazepane
SMILESCCCCCCCC1CNCCOC1
InChIInChI=1S/C12H25NO/c1-2-3-4-5-6-7-12-10-13-8-9-14-11-12/h12-13H,2-11H2,1H3
InChIKeyHNVBVJCUPGOYHM-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-heptyl-1,4-oxazepane?
The IUPAC name of 6-heptyl-1,4-oxazepane (CID 155363719) is 6-heptyl-1,4-oxazepane.
What is the SMILES notation for 6-heptyl-1,4-oxazepane?
The canonical SMILES for 6-heptyl-1,4-oxazepane is CCCCCCCC1CNCCOC1.
What is the InChIKey of 6-heptyl-1,4-oxazepane?
The InChIKey is HNVBVJCUPGOYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-2-3-4-5-6-7-12-10-13-8-9-14-11-12/h12-13H,2-11H2,1H3.
What are the key properties of 6-heptyl-1,4-oxazepane?
6-heptyl-1,4-oxazepane has a molecular weight of 199.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-1,4-oxazepane is sourced from PubChem (CID 155363719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).