2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile

C14H23NO — CID 67803137

IUPAC2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile
SMILESCC(C)(C)C1OC2(CCCCC2)CC1C#N
InChIInChI=1S/C14H23NO/c1-13(2,3)12-11(10-15)9-14(16-12)7-5-4-6-8-14/h11-12H,4-9H2,1-3H3
InChIKeyZKUYTQZPCYVZCA-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.66
Rot. Bonds

About 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile

2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile (PubChem CID 67803137) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile
PubChem CID67803137
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile
SMILESCC(C)(C)C1OC2(CCCCC2)CC1C#N
InChIInChI=1S/C14H23NO/c1-13(2,3)12-11(10-15)9-14(16-12)7-5-4-6-8-14/h11-12H,4-9H2,1-3H3
InChIKeyZKUYTQZPCYVZCA-UHFFFAOYSA-N
XLogP3.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile?
The IUPAC name of 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile (CID 67803137) is 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile is CC(C)(C)C1OC2(CCCCC2)CC1C#N.
What is the InChIKey of 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile?
The InChIKey is ZKUYTQZPCYVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-13(2,3)12-11(10-15)9-14(16-12)7-5-4-6-8-14/h11-12H,4-9H2,1-3H3.
What are the key properties of 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile?
2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile has a molecular weight of 221.34 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile is sourced from PubChem (CID 67803137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).