2-methoxy-2-methylbut-3-enal

C6H10O2 — CID 123409911

IUPAC2-methoxy-2-methylbut-3-enal
SMILESC=CC(C)(C=O)OC
InChIInChI=1S/C6H10O2/c1-4-6(2,5-7)8-3/h4-5H,1H2,2-3H3
InChIKeyOCIXLHUAMDHDAR-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.78
Rot. Bonds3

About 2-methoxy-2-methylbut-3-enal

2-methoxy-2-methylbut-3-enal (PubChem CID 123409911) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-methoxy-2-methylbut-3-enal.

Molecular Properties

Compound Name2-methoxy-2-methylbut-3-enal
PubChem CID123409911
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-methoxy-2-methylbut-3-enal
SMILESC=CC(C)(C=O)OC
InChIInChI=1S/C6H10O2/c1-4-6(2,5-7)8-3/h4-5H,1H2,2-3H3
InChIKeyOCIXLHUAMDHDAR-UHFFFAOYSA-N
XLogP0.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.78
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 2-methoxy-2-methylbut-3-enal?
The IUPAC name of 2-methoxy-2-methylbut-3-enal (CID 123409911) is 2-methoxy-2-methylbut-3-enal.
What is the SMILES notation for 2-methoxy-2-methylbut-3-enal?
The canonical SMILES for 2-methoxy-2-methylbut-3-enal is C=CC(C)(C=O)OC.
What is the InChIKey of 2-methoxy-2-methylbut-3-enal?
The InChIKey is OCIXLHUAMDHDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-4-6(2,5-7)8-3/h4-5H,1H2,2-3H3.
What are the key properties of 2-methoxy-2-methylbut-3-enal?
2-methoxy-2-methylbut-3-enal has a molecular weight of 114.14 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylbut-3-enal is sourced from PubChem (CID 123409911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).