2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium

C13H24NO+ — CID 5020382

IUPAC2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium
SMILESCCC1=[NH+]C(C)(C)C2CCC(C)CC2O1
InChIInChI=1S/C13H23NO/c1-5-12-14-13(3,4)10-7-6-9(2)8-11(10)15-12/h9-11H,5-8H2,1-4H3/p+1
InChIKeyVXWWJYGVNBBVMG-UHFFFAOYSA-O
MW210.34 g/mol
LogP1.49
Rot. Bonds1

About 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium

2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium (PubChem CID 5020382) has the molecular formula C13H24NO+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium
PubChem CID5020382
Molecular FormulaC13H24NO+
Molecular Weight210.34 g/mol
Exact Mass210.19
IUPAC Name2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium
SMILESCCC1=[NH+]C(C)(C)C2CCC(C)CC2O1
InChIInChI=1S/C13H23NO/c1-5-12-14-13(3,4)10-7-6-9(2)8-11(10)15-12/h9-11H,5-8H2,1-4H3/p+1
InChIKeyVXWWJYGVNBBVMG-UHFFFAOYSA-O
XLogP1.49
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
The IUPAC name of 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium (CID 5020382) is 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium.
What is the SMILES notation for 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
The canonical SMILES for 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium is CCC1=[NH+]C(C)(C)C2CCC(C)CC2O1.
What is the InChIKey of 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
The InChIKey is VXWWJYGVNBBVMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO/c1-5-12-14-13(3,4)10-7-6-9(2)8-11(10)15-12/h9-11H,5-8H2,1-4H3/p+1.
What are the key properties of 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium has a molecular weight of 210.34 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium is sourced from PubChem (CID 5020382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).