2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

C22H39NO — CID 90812808

IUPAC2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1=NC2CCCC(C3CCCCCC(C)(C)CCC3(C)C)C2O1
InChIInChI=1S/C22H39NO/c1-16-23-19-12-9-10-17(20(19)24-16)18-11-7-6-8-13-21(2,3)14-15-22(18,4)5/h17-20H,6-15H2,1-5H3
InChIKeyVXQQGXVNRDDRRU-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.39
Rot. Bonds1

About 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 90812808) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
PubChem CID90812808
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1=NC2CCCC(C3CCCCCC(C)(C)CCC3(C)C)C2O1
InChIInChI=1S/C22H39NO/c1-16-23-19-12-9-10-17(20(19)24-16)18-11-7-6-8-13-21(2,3)14-15-22(18,4)5/h17-20H,6-15H2,1-5H3
InChIKeyVXQQGXVNRDDRRU-UHFFFAOYSA-N
XLogP6.39
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (CID 90812808) is 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is CC1=NC2CCCC(C3CCCCCC(C)(C)CCC3(C)C)C2O1.
What is the InChIKey of 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is VXQQGXVNRDDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-16-23-19-12-9-10-17(20(19)24-16)18-11-7-6-8-13-21(2,3)14-15-22(18,4)5/h17-20H,6-15H2,1-5H3.
What are the key properties of 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 333.56 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 90812808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).