(2E)-2-(2-methoxyethylidene)pentanedial

C8H12O3 — CID 20507503

IUPAC(2E)-2-(2-methoxyethylidene)pentanedial
SMILESCOC/C=C(/C=O)CCC=O
InChIInChI=1S/C8H12O3/c1-11-6-4-8(7-10)3-2-5-9/h4-5,7H,2-3,6H2,1H3/b8-4+
InChIKeyGGDXRWIVTSHCFF-XBXARRHUSA-N
MW156.18 g/mol
LogP0.74
Rot. Bonds6

About (2E)-2-(2-methoxyethylidene)pentanedial

(2E)-2-(2-methoxyethylidene)pentanedial (PubChem CID 20507503) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2E)-2-(2-methoxyethylidene)pentanedial.

Molecular Properties

Compound Name(2E)-2-(2-methoxyethylidene)pentanedial
PubChem CID20507503
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2E)-2-(2-methoxyethylidene)pentanedial
SMILESCOC/C=C(/C=O)CCC=O
InChIInChI=1S/C8H12O3/c1-11-6-4-8(7-10)3-2-5-9/h4-5,7H,2-3,6H2,1H3/b8-4+
InChIKeyGGDXRWIVTSHCFF-XBXARRHUSA-N
XLogP0.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-methoxyethylidene)pentanedial?
The IUPAC name of (2E)-2-(2-methoxyethylidene)pentanedial (CID 20507503) is (2E)-2-(2-methoxyethylidene)pentanedial.
What is the SMILES notation for (2E)-2-(2-methoxyethylidene)pentanedial?
The canonical SMILES for (2E)-2-(2-methoxyethylidene)pentanedial is COC/C=C(/C=O)CCC=O.
What is the InChIKey of (2E)-2-(2-methoxyethylidene)pentanedial?
The InChIKey is GGDXRWIVTSHCFF-XBXARRHUSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-6-4-8(7-10)3-2-5-9/h4-5,7H,2-3,6H2,1H3/b8-4+.
What are the key properties of (2E)-2-(2-methoxyethylidene)pentanedial?
(2E)-2-(2-methoxyethylidene)pentanedial has a molecular weight of 156.18 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-methoxyethylidene)pentanedial is sourced from PubChem (CID 20507503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).