4,4-dimethoxybut-2-enal

C6H10O3 — CID 54153231

IUPAC4,4-dimethoxybut-2-enal
SMILESCOC(C=CC=O)OC
InChIInChI=1S/C6H10O3/c1-8-6(9-2)4-3-5-7/h3-6H,1-2H3
InChIKeyOJFHAFJGQZSFKT-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.36
Rot. Bonds4

About 4,4-dimethoxybut-2-enal

4,4-dimethoxybut-2-enal (PubChem CID 54153231) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4,4-dimethoxybut-2-enal.

Molecular Properties

Compound Name4,4-dimethoxybut-2-enal
PubChem CID54153231
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4,4-dimethoxybut-2-enal
SMILESCOC(C=CC=O)OC
InChIInChI=1S/C6H10O3/c1-8-6(9-2)4-3-5-7/h3-6H,1-2H3
InChIKeyOJFHAFJGQZSFKT-UHFFFAOYSA-N
XLogP0.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.36
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-dimethoxybut-2-enal?
The IUPAC name of 4,4-dimethoxybut-2-enal (CID 54153231) is 4,4-dimethoxybut-2-enal.
What is the SMILES notation for 4,4-dimethoxybut-2-enal?
The canonical SMILES for 4,4-dimethoxybut-2-enal is COC(C=CC=O)OC.
What is the InChIKey of 4,4-dimethoxybut-2-enal?
The InChIKey is OJFHAFJGQZSFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-8-6(9-2)4-3-5-7/h3-6H,1-2H3.
What are the key properties of 4,4-dimethoxybut-2-enal?
4,4-dimethoxybut-2-enal has a molecular weight of 130.14 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxybut-2-enal is sourced from PubChem (CID 54153231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).