4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline

C16H19NO3 — CID 10730967

IUPAC4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline
SMILESCC1(C)OOC(c2ccnc3ccccc23)OC1(C)C
InChIInChI=1S/C16H19NO3/c1-15(2)16(3,4)20-19-14(18-15)12-9-10-17-13-8-6-5-7-11(12)13/h5-10,14H,1-4H3
InChIKeySMZBNEXJMIZSET-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.77
Rot. Bonds1

About 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline

4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline (PubChem CID 10730967) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline.

Molecular Properties

Compound Name4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline
PubChem CID10730967
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline
SMILESCC1(C)OOC(c2ccnc3ccccc23)OC1(C)C
InChIInChI=1S/C16H19NO3/c1-15(2)16(3,4)20-19-14(18-15)12-9-10-17-13-8-6-5-7-11(12)13/h5-10,14H,1-4H3
InChIKeySMZBNEXJMIZSET-UHFFFAOYSA-N
XLogP3.77
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline?
The IUPAC name of 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline (CID 10730967) is 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline.
What is the SMILES notation for 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline?
The canonical SMILES for 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline is CC1(C)OOC(c2ccnc3ccccc23)OC1(C)C.
What is the InChIKey of 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline?
The InChIKey is SMZBNEXJMIZSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-15(2)16(3,4)20-19-14(18-15)12-9-10-17-13-8-6-5-7-11(12)13/h5-10,14H,1-4H3.
What are the key properties of 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline?
4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline has a molecular weight of 273.33 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,6,6-tetramethyl-1,2,4-trioxan-3-yl)quinoline is sourced from PubChem (CID 10730967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).