1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen

C22H45NO4 — CID 167464133

IUPAC1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen
SMILESCC(C)C(=O)C1CCCCC1.CCO.NC(=O)CCCOC1CCCCC1.[H][H]
InChIInChI=1S/C10H19NO2.C10H18O.C2H6O.H2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9;1-8(2)10(11)9-6-4-3-5-7-9;1-2-3;/h9H,1-8H2,(H2,11,12);8-9H,3-7H2,1-2H3;3H,2H2,1H3;1H
InChIKeyBUOQFWQZRIXJIO-UHFFFAOYSA-N
MW387.61 g/mol
LogP4.64
Rot. Bonds7

About 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen

1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen (PubChem CID 167464133) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen.

Molecular Properties

Compound Name1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen
PubChem CID167464133
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC Name1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen
SMILESCC(C)C(=O)C1CCCCC1.CCO.NC(=O)CCCOC1CCCCC1.[H][H]
InChIInChI=1S/C10H19NO2.C10H18O.C2H6O.H2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9;1-8(2)10(11)9-6-4-3-5-7-9;1-2-3;/h9H,1-8H2,(H2,11,12);8-9H,3-7H2,1-2H3;3H,2H2,1H3;1H
InChIKeyBUOQFWQZRIXJIO-UHFFFAOYSA-N
XLogP4.64
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen?
The IUPAC name of 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen (CID 167464133) is 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen.
What is the SMILES notation for 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen?
The canonical SMILES for 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen is CC(C)C(=O)C1CCCCC1.CCO.NC(=O)CCCOC1CCCCC1.[H][H].
What is the InChIKey of 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen?
The InChIKey is BUOQFWQZRIXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C10H18O.C2H6O.H2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9;1-8(2)10(11)9-6-4-3-5-7-9;1-2-3;/h9H,1-8H2,(H2,11,12);8-9H,3-7H2,1-2H3;3H,2H2,1H3;1H.
What are the key properties of 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen?
1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen has a molecular weight of 387.61 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen is sourced from PubChem (CID 167464133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).