acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene

C22H51N3O3 — CID 157229407

IUPACacetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene
SMILESC.CC.CC.CC.CC=CCC.CC=O.CC=O.CC=O.CCc1ncn[nH]1
InChIInChI=1S/C5H10.C4H7N3.3C2H4O.3C2H6.CH4/c1-3-5-4-2;1-2-4-5-3-6-7-4;3*1-2-3;3*1-2;/h3,5H,4H2,1-2H3;3H,2H2,1H3,(H,5,6,7);3*2H,1H3;3*1-2H3;1H4
InChIKeyATXUMGDJFHUCMY-UHFFFAOYSA-N
MW405.67 g/mol
LogP6.67
Rot. Bonds2

About acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene

acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene (PubChem CID 157229407) has the molecular formula C22H51N3O3 and a molecular weight of 405.67 g/mol. Its IUPAC name is acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene.

Molecular Properties

Compound Nameacetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene
PubChem CID157229407
Molecular FormulaC22H51N3O3
Molecular Weight405.67 g/mol
Exact Mass405.39
IUPAC Nameacetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene
SMILESC.CC.CC.CC.CC=CCC.CC=O.CC=O.CC=O.CCc1ncn[nH]1
InChIInChI=1S/C5H10.C4H7N3.3C2H4O.3C2H6.CH4/c1-3-5-4-2;1-2-4-5-3-6-7-4;3*1-2-3;3*1-2;/h3,5H,4H2,1-2H3;3H,2H2,1H3,(H,5,6,7);3*2H,1H3;3*1-2H3;1H4
InChIKeyATXUMGDJFHUCMY-UHFFFAOYSA-N
XLogP6.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene?
The IUPAC name of acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene (CID 157229407) is acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene.
What is the SMILES notation for acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene?
The canonical SMILES for acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene is C.CC.CC.CC.CC=CCC.CC=O.CC=O.CC=O.CCc1ncn[nH]1.
What is the InChIKey of acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene?
The InChIKey is ATXUMGDJFHUCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10.C4H7N3.3C2H4O.3C2H6.CH4/c1-3-5-4-2;1-2-4-5-3-6-7-4;3*1-2-3;3*1-2;/h3,5H,4H2,1-2H3;3H,2H2,1H3,(H,5,6,7);3*2H,1H3;3*1-2H3;1H4.
What are the key properties of acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene?
acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene has a molecular weight of 405.67 g/mol, XLogP of 6.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;5-ethyl-1H-1,2,4-triazole;methane;pent-2-ene is sourced from PubChem (CID 157229407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).