2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

C15H21NO4 — CID 129309000

IUPAC2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCCC(C)(C)C(O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C15H21NO4/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h8-12,17H,4-6H2,1-3H3
InChIKeyIADSZRDEBFFRFS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.60
Rot. Bonds4

About 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (PubChem CID 129309000) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
PubChem CID129309000
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCCC(C)(C)C(O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C15H21NO4/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h8-12,17H,4-6H2,1-3H3
InChIKeyIADSZRDEBFFRFS-UHFFFAOYSA-N
XLogP1.60
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The IUPAC name of 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (CID 129309000) is 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is CCC(C)(C)C(O)OC1C2CC3C1OC(=O)C3(C#N)C2.
What is the InChIKey of 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The InChIKey is IADSZRDEBFFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h8-12,17H,4-6H2,1-3H3.
What are the key properties of 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 129309000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).