4,4-dimethoxy-2-methylbut-2-enal

C7H12O3 — CID 54358723

IUPAC4,4-dimethoxy-2-methylbut-2-enal
SMILESCOC(C=C(C)C=O)OC
InChIInChI=1S/C7H12O3/c1-6(5-8)4-7(9-2)10-3/h4-5,7H,1-3H3
InChIKeyUKYNGIDUKUFOQS-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds4

About 4,4-dimethoxy-2-methylbut-2-enal

4,4-dimethoxy-2-methylbut-2-enal (PubChem CID 54358723) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methylbut-2-enal.

Molecular Properties

Compound Name4,4-dimethoxy-2-methylbut-2-enal
PubChem CID54358723
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4,4-dimethoxy-2-methylbut-2-enal
SMILESCOC(C=C(C)C=O)OC
InChIInChI=1S/C7H12O3/c1-6(5-8)4-7(9-2)10-3/h4-5,7H,1-3H3
InChIKeyUKYNGIDUKUFOQS-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methylbut-2-enal?
The IUPAC name of 4,4-dimethoxy-2-methylbut-2-enal (CID 54358723) is 4,4-dimethoxy-2-methylbut-2-enal.
What is the SMILES notation for 4,4-dimethoxy-2-methylbut-2-enal?
The canonical SMILES for 4,4-dimethoxy-2-methylbut-2-enal is COC(C=C(C)C=O)OC.
What is the InChIKey of 4,4-dimethoxy-2-methylbut-2-enal?
The InChIKey is UKYNGIDUKUFOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(5-8)4-7(9-2)10-3/h4-5,7H,1-3H3.
What are the key properties of 4,4-dimethoxy-2-methylbut-2-enal?
4,4-dimethoxy-2-methylbut-2-enal has a molecular weight of 144.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methylbut-2-enal is sourced from PubChem (CID 54358723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).