3-ethoxy-2-methylbuta-1,3-dien-1-one

C7H10O2 — CID 134877821

IUPAC3-ethoxy-2-methylbuta-1,3-dien-1-one
SMILESC=C(OCC)C(C)=C=O
InChIInChI=1S/C7H10O2/c1-4-9-7(3)6(2)5-8/h3-4H2,1-2H3
InChIKeyFCPLHRBFAVSNHY-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.31
Rot. Bonds3

About 3-ethoxy-2-methylbuta-1,3-dien-1-one

3-ethoxy-2-methylbuta-1,3-dien-1-one (PubChem CID 134877821) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3-ethoxy-2-methylbuta-1,3-dien-1-one.

Molecular Properties

Compound Name3-ethoxy-2-methylbuta-1,3-dien-1-one
PubChem CID134877821
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3-ethoxy-2-methylbuta-1,3-dien-1-one
SMILESC=C(OCC)C(C)=C=O
InChIInChI=1S/C7H10O2/c1-4-9-7(3)6(2)5-8/h3-4H2,1-2H3
InChIKeyFCPLHRBFAVSNHY-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methylbuta-1,3-dien-1-one?
The IUPAC name of 3-ethoxy-2-methylbuta-1,3-dien-1-one (CID 134877821) is 3-ethoxy-2-methylbuta-1,3-dien-1-one.
What is the SMILES notation for 3-ethoxy-2-methylbuta-1,3-dien-1-one?
The canonical SMILES for 3-ethoxy-2-methylbuta-1,3-dien-1-one is C=C(OCC)C(C)=C=O.
What is the InChIKey of 3-ethoxy-2-methylbuta-1,3-dien-1-one?
The InChIKey is FCPLHRBFAVSNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-9-7(3)6(2)5-8/h3-4H2,1-2H3.
What are the key properties of 3-ethoxy-2-methylbuta-1,3-dien-1-one?
3-ethoxy-2-methylbuta-1,3-dien-1-one has a molecular weight of 126.15 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylbuta-1,3-dien-1-one is sourced from PubChem (CID 134877821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).