2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane

C12H21NO — CID 130917747

IUPAC2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane
SMILESC#CCCCN1CCCOC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-6-8-13-9-7-10-14-12(2,3)11-13/h1H,5-11H2,2-3H3
InChIKeyIIYLMTVAPZBWKR-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.90
Rot. Bonds3

About 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane

2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane (PubChem CID 130917747) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane.

Molecular Properties

Compound Name2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane
PubChem CID130917747
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane
SMILESC#CCCCN1CCCOC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-6-8-13-9-7-10-14-12(2,3)11-13/h1H,5-11H2,2-3H3
InChIKeyIIYLMTVAPZBWKR-UHFFFAOYSA-N
XLogP1.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.90
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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Related Compounds

3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile
CID 131173038
1-pent-4-ynylpyrrolidine
CID 82363312
4-pent-4-ynyl-1,4-oxazepane
CID 115872934
3-methoxy-3-methyl-1-pent-4-ynylpiperidine
CID 107394439
4-(2,2-dimethylmorpholin-4-yl)butan-1-amine
CID 43592480
3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane
CID 106221926
4-(2,2-dimethylmorpholin-4-yl)butan-1-ol
CID 43593140
3-(2,2-dimethylmorpholin-4-yl)propan-1-ol;ethane
CID 162683965
3-(2,2-dimethylmorpholin-4-yl)propan-1-ol;yttrium
CID 162684002
11-pent-4-ynyl-7,11-diazaspiro[5.6]dodecane
CID 106222076
2-(2,2-dimethyl-1,4-oxazepan-4-yl)acetamide
CID 130684724
1-methyl-4-pent-4-ynylpiperazine
CID 23446116

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane?
The IUPAC name of 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane (CID 130917747) is 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane.
What is the SMILES notation for 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane?
The canonical SMILES for 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane is C#CCCCN1CCCOC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane?
The InChIKey is IIYLMTVAPZBWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-6-8-13-9-7-10-14-12(2,3)11-13/h1H,5-11H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane?
2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane has a molecular weight of 195.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-pent-4-ynyl-1,4-oxazepane is sourced from PubChem (CID 130917747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).