1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole

C10H19NO — CID 166569576

IUPAC1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
SMILESCN1OC(C)(C)C2CCCCC21
InChIInChI=1S/C10H19NO/c1-10(2)8-6-4-5-7-9(8)11(3)12-10/h8-9H,4-7H2,1-3H3
InChIKeyASZSQVBUIPSDEV-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.20
Rot. Bonds

About 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole

1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole (PubChem CID 166569576) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole.

Molecular Properties

Compound Name1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
PubChem CID166569576
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
SMILESCN1OC(C)(C)C2CCCCC21
InChIInChI=1S/C10H19NO/c1-10(2)8-6-4-5-7-9(8)11(3)12-10/h8-9H,4-7H2,1-3H3
InChIKeyASZSQVBUIPSDEV-UHFFFAOYSA-N
XLogP2.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethyl-3,3,6-trimethyloctahydro-2,1-benzisoxazole
CID 241935
3,3,6-Trimethyl-1-(propan-2-yl)octahydro-2,1-benzoxazole
CID 289910
1,3,3,6-Tetramethyloctahydro-2,1-benzisoxazole
CID 24973881
3,3,5,7-Tetramethyl-1-propan-2-yl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156406754
(3aR,5R,7aR)-1,3,3-trimethyl-5-propyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156406804
(3aR,5R,7S,7aR)-3,3,5,7-tetramethyl-5-(3-methylbutyl)-1-propan-2-yl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazole
CID 156407039
1,3,3,5,7-Pentamethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407099
5,7-Diethyl-1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407107
(3aR,5R,7aR)-5-butyl-3,3-dimethyl-1-propan-2-yl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407133
(3aR,5R,7aR)-5-butyl-1-ethyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407193
(3aR,5R,7S,7aR)-5,7-diethyl-3,3-dimethyl-1-propan-2-yl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407399
(3aR,5R,7S,7aR)-1-ethyl-3,3,5,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407727

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The IUPAC name of 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole (CID 166569576) is 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole.
What is the SMILES notation for 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The canonical SMILES for 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole is CN1OC(C)(C)C2CCCCC21.
What is the InChIKey of 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The InChIKey is ASZSQVBUIPSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-10(2)8-6-4-5-7-9(8)11(3)12-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole has a molecular weight of 169.27 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole is sourced from PubChem (CID 166569576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).