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

C24H41NO2 — CID 11904575

IUPAC2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate
SMILESCC(=O)OCCN(C[C@@H]1[C@H](C)CC(C)=C[C@@H]1C)C[C@H]1[C@@H](C)C=C(C)C[C@@H]1C
InChIInChI=1S/C24H41NO2/c1-16-10-18(3)23(19(4)11-16)14-25(8-9-27-22(7)26)15-24-20(5)12-17(2)13-21(24)6/h10,12,18-21,23-24H,8-9,11,13-15H2,1-7H3/t18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyBRHVDTJVVBPNCJ-OCCJOITDSA-N
MW375.60 g/mol
LogP5.33
Rot. Bonds7

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

2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate (PubChem CID 11904575) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate
PubChem CID11904575
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate
SMILESCC(=O)OCCN(C[C@@H]1[C@H](C)CC(C)=C[C@@H]1C)C[C@H]1[C@@H](C)C=C(C)C[C@@H]1C
InChIInChI=1S/C24H41NO2/c1-16-10-18(3)23(19(4)11-16)14-25(8-9-27-22(7)26)15-24-20(5)12-17(2)13-21(24)6/h10,12,18-21,23-24H,8-9,11,13-15H2,1-7H3/t18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyBRHVDTJVVBPNCJ-OCCJOITDSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate?
The IUPAC name of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate (CID 11904575) is 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate?
The canonical SMILES for 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate is CC(=O)OCCN(C[C@@H]1[C@H](C)CC(C)=C[C@@H]1C)C[C@H]1[C@@H](C)C=C(C)C[C@@H]1C.
What is the InChIKey of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate?
The InChIKey is BRHVDTJVVBPNCJ-OCCJOITDSA-N. The full InChI is InChI=1S/C24H41NO2/c1-16-10-18(3)23(19(4)11-16)14-25(8-9-27-22(7)26)15-24-20(5)12-17(2)13-21(24)6/h10,12,18-21,23-24H,8-9,11,13-15H2,1-7H3/t18-,19-,20-,21+,23-,24-/m0/s1.
What are the key properties of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate?
2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate has a molecular weight of 375.60 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate is sourced from PubChem (CID 11904575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).