9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene

C20H29NO — CID 176909640

IUPAC9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene
SMILESCCCCCc1ccc(C2=NC3(CCCO3)C(C)(C)C2)cc1
InChIInChI=1S/C20H29NO/c1-4-5-6-8-16-9-11-17(12-10-16)18-15-19(2,3)20(21-18)13-7-14-22-20/h9-12H,4-8,13-15H2,1-3H3
InChIKeyXPWSRHHYNHTRKJ-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.14
Rot. Bonds5

About 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene

9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene (PubChem CID 176909640) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene.

Molecular Properties

Compound Name9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene
PubChem CID176909640
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene
SMILESCCCCCc1ccc(C2=NC3(CCCO3)C(C)(C)C2)cc1
InChIInChI=1S/C20H29NO/c1-4-5-6-8-16-9-11-17(12-10-16)18-15-19(2,3)20(21-18)13-7-14-22-20/h9-12H,4-8,13-15H2,1-3H3
InChIKeyXPWSRHHYNHTRKJ-UHFFFAOYSA-N
XLogP5.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909629
7-(4-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909633
7-(3-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909635
9,9-Dimethyl-7-[4-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909642
4,4-Dimethyl-5-(4-methylphenyl)-2,3-dihydropyrrol-2-ol
CID 132819999
1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine
CID 91318087
2-Ethyl-9,9-dimethyl-7-phenyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909624
2,9,9-Trimethyl-7-(4-phenylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909626
7-(4-Bromophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909627
7-(4-Chlorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909628
7-(4-Ethylphenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909631
7-(3-Bromophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909636

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene?
The IUPAC name of 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene (CID 176909640) is 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene.
What is the SMILES notation for 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene?
The canonical SMILES for 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene is CCCCCc1ccc(C2=NC3(CCCO3)C(C)(C)C2)cc1.
What is the InChIKey of 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene?
The InChIKey is XPWSRHHYNHTRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-4-5-6-8-16-9-11-17(12-10-16)18-15-19(2,3)20(21-18)13-7-14-22-20/h9-12H,4-8,13-15H2,1-3H3.
What are the key properties of 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene?
9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene has a molecular weight of 299.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-(4-pentylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene is sourced from PubChem (CID 176909640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).