acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane

C24H46N2O3 — CID 143417042

IUPACacetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane
SMILESCC.CC/C=C/N/C=N/C.CC=O.CCCc1c(C)cc(CC)cc1O.COC
InChIInChI=1S/C12H18O.C6H12N2.C2H6O.C2H4O.C2H6/c1-4-6-11-9(3)7-10(5-2)8-12(11)13;1-3-4-5-8-6-7-2;1-3-2;1-2-3;1-2/h7-8,13H,4-6H2,1-3H3;4-6H,3H2,1-2H3,(H,7,8);1-2H3;2H,1H3;1-2H3/b;5-4+;;;
InChIKeyDWANYKPFDVMZSJ-DBONNTBUSA-N
MW410.64 g/mol
LogP5.87
Rot. Bonds6

About acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane

acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane (PubChem CID 143417042) has the molecular formula C24H46N2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane.

Molecular Properties

Compound Nameacetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane
PubChem CID143417042
Molecular FormulaC24H46N2O3
Molecular Weight410.64 g/mol
Exact Mass410.35
IUPAC Nameacetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane
SMILESCC.CC/C=C/N/C=N/C.CC=O.CCCc1c(C)cc(CC)cc1O.COC
InChIInChI=1S/C12H18O.C6H12N2.C2H6O.C2H4O.C2H6/c1-4-6-11-9(3)7-10(5-2)8-12(11)13;1-3-4-5-8-6-7-2;1-3-2;1-2-3;1-2/h7-8,13H,4-6H2,1-3H3;4-6H,3H2,1-2H3,(H,7,8);1-2H3;2H,1H3;1-2H3/b;5-4+;;;
InChIKeyDWANYKPFDVMZSJ-DBONNTBUSA-N
XLogP5.87
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane?
The IUPAC name of acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane (CID 143417042) is acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane.
What is the SMILES notation for acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane?
The canonical SMILES for acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane is CC.CC/C=C/N/C=N/C.CC=O.CCCc1c(C)cc(CC)cc1O.COC.
What is the InChIKey of acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane?
The InChIKey is DWANYKPFDVMZSJ-DBONNTBUSA-N. The full InChI is InChI=1S/C12H18O.C6H12N2.C2H6O.C2H4O.C2H6/c1-4-6-11-9(3)7-10(5-2)8-12(11)13;1-3-4-5-8-6-7-2;1-3-2;1-2-3;1-2/h7-8,13H,4-6H2,1-3H3;4-6H,3H2,1-2H3,(H,7,8);1-2H3;2H,1H3;1-2H3/b;5-4+;;;.
What are the key properties of acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane?
acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane has a molecular weight of 410.64 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[(E)-but-1-enyl]-N'-methylmethanimidamide;ethane;5-ethyl-3-methyl-2-propylphenol;methoxymethane is sourced from PubChem (CID 143417042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).