1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen

C22H45NO4 — CID 169158645

IUPAC1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen
SMILESCC.CC(C)C(=O)C1CCC1.COCC1CCC(COCCC(N)=O)CC1.[H][H]
InChIInChI=1S/C12H23NO3.C8H14O.C2H6.H2/c1-15-8-10-2-4-11(5-3-10)9-16-7-6-12(13)14;1-6(2)8(9)7-4-3-5-7;1-2;/h10-11H,2-9H2,1H3,(H2,13,14);6-7H,3-5H2,1-2H3;1-2H3;1H
InChIKeyFRNYQKWACSLUDK-UHFFFAOYSA-N
MW387.61 g/mol
LogP4.61
Rot. Bonds9

About 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen

1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen (PubChem CID 169158645) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen.

Molecular Properties

Compound Name1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen
PubChem CID169158645
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC Name1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen
SMILESCC.CC(C)C(=O)C1CCC1.COCC1CCC(COCCC(N)=O)CC1.[H][H]
InChIInChI=1S/C12H23NO3.C8H14O.C2H6.H2/c1-15-8-10-2-4-11(5-3-10)9-16-7-6-12(13)14;1-6(2)8(9)7-4-3-5-7;1-2;/h10-11H,2-9H2,1H3,(H2,13,14);6-7H,3-5H2,1-2H3;1-2H3;1H
InChIKeyFRNYQKWACSLUDK-UHFFFAOYSA-N
XLogP4.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide
CID 169158808
1-[4-(methoxymethyl)cyclohexyl]-2-methylpropan-1-one
CID 166111938
1-cyclohexyl-2-methylpropan-1-one;molecular hydrogen;3-[2-(2-propan-2-yloxyethoxy)ethoxy]propanamide
CID 169159187
1-cyclohexylpropan-1-one;ethane;4-[[4-(methoxymethyl)cyclohexyl]methoxy]butanamide
CID 169159418
3-[[4-(ethoxymethyl)cyclohexyl]methoxy]propanamide
CID 167464642
3-(cyclohexylmethoxy)propanamide
CID 22444983
ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
CID 169158753
1-cyclohexyl-2-methylpropan-1-one;4-cyclohexyloxybutanamide;ethanol;molecular hydrogen
CID 167464133
3-[[4-(methoxymethyl)cyclohexyl]methoxy]-N-(3-propanoylcyclobutyl)propanamide;molecular hydrogen
CID 169158765
1-cyclohexylpropan-1-one;ethane;3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 169158833
3-[[4-(2-formamidoethoxymethyl)cyclohexyl]methoxy]propanamide
CID 177358218
1-[5-(hydroxymethyl)cyclononyl]-2-methylpropan-1-one
CID 91067725

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen?
The IUPAC name of 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen (CID 169158645) is 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen.
What is the SMILES notation for 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen?
The canonical SMILES for 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen is CC.CC(C)C(=O)C1CCC1.COCC1CCC(COCCC(N)=O)CC1.[H][H].
What is the InChIKey of 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen?
The InChIKey is FRNYQKWACSLUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.C8H14O.C2H6.H2/c1-15-8-10-2-4-11(5-3-10)9-16-7-6-12(13)14;1-6(2)8(9)7-4-3-5-7;1-2;/h10-11H,2-9H2,1H3,(H2,13,14);6-7H,3-5H2,1-2H3;1-2H3;1H.
What are the key properties of 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen?
1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen has a molecular weight of 387.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-methylpropan-1-one;ethane;3-[[4-(methoxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen is sourced from PubChem (CID 169158645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).