4-pent-4-ynyl-1,4-oxazepane

C10H17NO — CID 115872934

IUPAC4-pent-4-ynyl-1,4-oxazepane
SMILESC#CCCCN1CCCOCC1
InChIInChI=1S/C10H17NO/c1-2-3-4-6-11-7-5-9-12-10-8-11/h1H,3-10H2
InChIKeyICEWZLYBHPOEJH-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.12
Rot. Bonds3

About 4-pent-4-ynyl-1,4-oxazepane

4-pent-4-ynyl-1,4-oxazepane (PubChem CID 115872934) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4-pent-4-ynyl-1,4-oxazepane.

Molecular Properties

Compound Name4-pent-4-ynyl-1,4-oxazepane
PubChem CID115872934
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4-pent-4-ynyl-1,4-oxazepane
SMILESC#CCCCN1CCCOCC1
InChIInChI=1S/C10H17NO/c1-2-3-4-6-11-7-5-9-12-10-8-11/h1H,3-10H2
InChIKeyICEWZLYBHPOEJH-UHFFFAOYSA-N
XLogP1.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pent-4-ynyl-1,4-oxazepane?
The IUPAC name of 4-pent-4-ynyl-1,4-oxazepane (CID 115872934) is 4-pent-4-ynyl-1,4-oxazepane.
What is the SMILES notation for 4-pent-4-ynyl-1,4-oxazepane?
The canonical SMILES for 4-pent-4-ynyl-1,4-oxazepane is C#CCCCN1CCCOCC1.
What is the InChIKey of 4-pent-4-ynyl-1,4-oxazepane?
The InChIKey is ICEWZLYBHPOEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-4-6-11-7-5-9-12-10-8-11/h1H,3-10H2.
What are the key properties of 4-pent-4-ynyl-1,4-oxazepane?
4-pent-4-ynyl-1,4-oxazepane has a molecular weight of 167.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynyl-1,4-oxazepane is sourced from PubChem (CID 115872934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).