3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal

C28H50O2 — CID 87968336

IUPAC3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal
SMILESCC(C)=CCCC(C)=CCCC(C)CC=O.CCC(CC=O)C(C)=CCCC(C)C
InChIInChI=1S/C15H26O.C13H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;1-5-13(9-10-14)12(4)8-6-7-11(2)3/h7,9,12,15H,5-6,8,10-11H2,1-4H3;8,10-11,13H,5-7,9H2,1-4H3
InChIKeyDJEBLZPXYTUODQ-UHFFFAOYSA-N
MW418.71 g/mol
LogP8.67
Rot. Bonds15

About 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal

3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal (PubChem CID 87968336) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal.

Molecular Properties

Compound Name3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal
PubChem CID87968336
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal
SMILESCC(C)=CCCC(C)=CCCC(C)CC=O.CCC(CC=O)C(C)=CCCC(C)C
InChIInChI=1S/C15H26O.C13H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;1-5-13(9-10-14)12(4)8-6-7-11(2)3/h7,9,12,15H,5-6,8,10-11H2,1-4H3;8,10-11,13H,5-7,9H2,1-4H3
InChIKeyDJEBLZPXYTUODQ-UHFFFAOYSA-N
XLogP8.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal?
The IUPAC name of 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal (CID 87968336) is 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal.
What is the SMILES notation for 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal?
The canonical SMILES for 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal is CC(C)=CCCC(C)=CCCC(C)CC=O.CCC(CC=O)C(C)=CCCC(C)C.
What is the InChIKey of 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal?
The InChIKey is DJEBLZPXYTUODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O.C13H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;1-5-13(9-10-14)12(4)8-6-7-11(2)3/h7,9,12,15H,5-6,8,10-11H2,1-4H3;8,10-11,13H,5-7,9H2,1-4H3.
What are the key properties of 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal?
3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal has a molecular weight of 418.71 g/mol, XLogP of 8.67, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal is sourced from PubChem (CID 87968336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).