[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate

C17H30NO3+ — CID 11881489

IUPAC[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESCC1=C[C@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1
InChIInChI=1S/C17H30NO3/c1-13-9-14(2)16(15(3)10-13)12-21-17(19)11-18(4)5-7-20-8-6-18/h9,14-16H,5-8,10-12H2,1-4H3/q+1/t14-,15+,16-/m0/s1
InChIKeyIQEPDWNNDXWUOP-XHSDSOJGSA-N
MW296.43 g/mol
LogP2.24
Rot. Bonds4

About [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate

[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate (PubChem CID 11881489) has the molecular formula C17H30NO3+ and a molecular weight of 296.43 g/mol. Its IUPAC name is [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate.

Molecular Properties

Compound Name[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate
PubChem CID11881489
Molecular FormulaC17H30NO3+
Molecular Weight296.43 g/mol
Exact Mass296.22
IUPAC Name[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESCC1=C[C@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1
InChIInChI=1S/C17H30NO3/c1-13-9-14(2)16(15(3)10-13)12-21-17(19)11-18(4)5-7-20-8-6-18/h9,14-16H,5-8,10-12H2,1-4H3/q+1/t14-,15+,16-/m0/s1
InChIKeyIQEPDWNNDXWUOP-XHSDSOJGSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The IUPAC name of [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate (CID 11881489) is [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate.
What is the SMILES notation for [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The canonical SMILES for [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate is CC1=C[C@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1.
What is the InChIKey of [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The InChIKey is IQEPDWNNDXWUOP-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H30NO3/c1-13-9-14(2)16(15(3)10-13)12-21-17(19)11-18(4)5-7-20-8-6-18/h9,14-16H,5-8,10-12H2,1-4H3/q+1/t14-,15+,16-/m0/s1.
What are the key properties of [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate has a molecular weight of 296.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-(4-methylmorpholin-4-ium-4-yl)acetate is sourced from PubChem (CID 11881489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).