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

C16H28NO3+ — CID 7007362

IUPAC[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate
SMILESCC1=C[C@@H](C)[C@H](COC(=O)C[NH+]2CCOCC2)[C@@H](C)C1
InChIInChI=1S/C16H27NO3/c1-12-8-13(2)15(14(3)9-12)11-20-16(18)10-17-4-6-19-7-5-17/h8,13-15H,4-7,9-11H2,1-3H3/p+1/t13-,14+,15+/m1/s1
InChIKeyHMLFTWYOAWGKNR-ILXRZTDVSA-O
MW282.40 g/mol
LogP0.68
Rot. Bonds4

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

[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate (PubChem CID 7007362) has the molecular formula C16H28NO3+ and a molecular weight of 282.40 g/mol. Its IUPAC name is [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate.

Molecular Properties

Compound Name[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate
PubChem CID7007362
Molecular FormulaC16H28NO3+
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate
SMILESCC1=C[C@@H](C)[C@H](COC(=O)C[NH+]2CCOCC2)[C@@H](C)C1
InChIInChI=1S/C16H27NO3/c1-12-8-13(2)15(14(3)9-12)11-20-16(18)10-17-4-6-19-7-5-17/h8,13-15H,4-7,9-11H2,1-3H3/p+1/t13-,14+,15+/m1/s1
InChIKeyHMLFTWYOAWGKNR-ILXRZTDVSA-O
XLogP0.68
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate?
The IUPAC name of [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate (CID 7007362) is [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate.
What is the SMILES notation for [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate?
The canonical SMILES for [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate is CC1=C[C@@H](C)[C@H](COC(=O)C[NH+]2CCOCC2)[C@@H](C)C1.
What is the InChIKey of [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate?
The InChIKey is HMLFTWYOAWGKNR-ILXRZTDVSA-O. The full InChI is InChI=1S/C16H27NO3/c1-12-8-13(2)15(14(3)9-12)11-20-16(18)10-17-4-6-19-7-5-17/h8,13-15H,4-7,9-11H2,1-3H3/p+1/t13-,14+,15+/m1/s1.
What are the key properties of [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate?
[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate has a molecular weight of 282.40 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl 2-morpholin-4-ium-4-ylacetate is sourced from PubChem (CID 7007362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).