5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one

C14H25N2O2+ — CID 4742921

IUPAC5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one
SMILESCC1(C)C=C(NCC[NH+]2CCOCC2)CC(=O)C1
InChIInChI=1S/C14H24N2O2/c1-14(2)10-12(9-13(17)11-14)15-3-4-16-5-7-18-8-6-16/h10,15H,3-9,11H2,1-2H3/p+1
InChIKeyCAKSTRJAQPPIKF-UHFFFAOYSA-O
MW253.37 g/mol
LogP-0.24
Rot. Bonds4

About 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one

5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one (PubChem CID 4742921) has the molecular formula C14H25N2O2+ and a molecular weight of 253.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one
PubChem CID4742921
Molecular FormulaC14H25N2O2+
Molecular Weight253.37 g/mol
Exact Mass253.19
IUPAC Name5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one
SMILESCC1(C)C=C(NCC[NH+]2CCOCC2)CC(=O)C1
InChIInChI=1S/C14H24N2O2/c1-14(2)10-12(9-13(17)11-14)15-3-4-16-5-7-18-8-6-16/h10,15H,3-9,11H2,1-2H3/p+1
InChIKeyCAKSTRJAQPPIKF-UHFFFAOYSA-O
XLogP-0.24
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one (CID 4742921) is 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one is CC1(C)C=C(NCC[NH+]2CCOCC2)CC(=O)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one?
The InChIKey is CAKSTRJAQPPIKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24N2O2/c1-14(2)10-12(9-13(17)11-14)15-3-4-16-5-7-18-8-6-16/h10,15H,3-9,11H2,1-2H3/p+1.
What are the key properties of 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one?
5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one has a molecular weight of 253.37 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-morpholin-4-ium-4-ylethylamino)cyclohex-3-en-1-one is sourced from PubChem (CID 4742921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).