2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine

C21H39NO — CID 57034114

IUPAC2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine
SMILESCCC(C)(C)C1CCC(C=C(C)CN2CC(C)OC(C)C2)CC1
InChIInChI=1S/C21H39NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h12,17-20H,7-11,13-15H2,1-6H3
InChIKeyMBLKVTBLMZJAEQ-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.28
Rot. Bonds5

About 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine

2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine (PubChem CID 57034114) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine
PubChem CID57034114
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine
SMILESCCC(C)(C)C1CCC(C=C(C)CN2CC(C)OC(C)C2)CC1
InChIInChI=1S/C21H39NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h12,17-20H,7-11,13-15H2,1-6H3
InChIKeyMBLKVTBLMZJAEQ-UHFFFAOYSA-N
XLogP5.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine (CID 57034114) is 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine is CCC(C)(C)C1CCC(C=C(C)CN2CC(C)OC(C)C2)CC1.
What is the InChIKey of 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine?
The InChIKey is MBLKVTBLMZJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h12,17-20H,7-11,13-15H2,1-6H3.
What are the key properties of 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine?
2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine has a molecular weight of 321.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]morpholine is sourced from PubChem (CID 57034114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).