5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde

C16H22N2O2 — CID 90460275

IUPAC5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C16H22N2O2/c1-15(2)10-16(20-11-15)6-4-12(5-7-16)14-13(9-19)8-17-18(14)3/h4,8-9H,5-7,10-11H2,1-3H3
InChIKeyXSBRCXURGRHSIK-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.99
Rot. Bonds2

About 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde

5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 90460275) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde
PubChem CID90460275
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C16H22N2O2/c1-15(2)10-16(20-11-15)6-4-12(5-7-16)14-13(9-19)8-17-18(14)3/h4,8-9H,5-7,10-11H2,1-3H3
InChIKeyXSBRCXURGRHSIK-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde (CID 90460275) is 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde is Cn1ncc(C=O)c1C1=CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is XSBRCXURGRHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2)10-16(20-11-15)6-4-12(5-7-16)14-13(9-19)8-17-18(14)3/h4,8-9H,5-7,10-11H2,1-3H3.
What are the key properties of 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde?
5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 274.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 90460275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).