5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]

C16H29NO — CID 166684529

IUPAC5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]
SMILESCC(C)N1C2CCCC(C)(C)C2CCC12COC2
InChIInChI=1S/C16H29NO/c1-12(2)17-14-6-5-8-15(3,4)13(14)7-9-16(17)10-18-11-16/h12-14H,5-11H2,1-4H3
InChIKeyYOWMANAAPNSMRE-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.45
Rot. Bonds1

About 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]

5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane] (PubChem CID 166684529) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane].

Molecular Properties

Compound Name5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]
PubChem CID166684529
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]
SMILESCC(C)N1C2CCCC(C)(C)C2CCC12COC2
InChIInChI=1S/C16H29NO/c1-12(2)17-14-6-5-8-15(3,4)13(14)7-9-16(17)10-18-11-16/h12-14H,5-11H2,1-4H3
InChIKeyYOWMANAAPNSMRE-UHFFFAOYSA-N
XLogP3.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]?
The IUPAC name of 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane] (CID 166684529) is 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane].
What is the SMILES notation for 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]?
The canonical SMILES for 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane] is CC(C)N1C2CCCC(C)(C)C2CCC12COC2.
What is the InChIKey of 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]?
The InChIKey is YOWMANAAPNSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12(2)17-14-6-5-8-15(3,4)13(14)7-9-16(17)10-18-11-16/h12-14H,5-11H2,1-4H3.
What are the key properties of 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]?
5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane] has a molecular weight of 251.41 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane] is sourced from PubChem (CID 166684529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).