3-ethoxy-2-methylprop-1-en-1-one

C6H10O2 — CID 91436912

IUPAC3-ethoxy-2-methylprop-1-en-1-one
SMILESCCOCC(C)=C=O
InChIInChI=1S/C6H10O2/c1-3-8-5-6(2)4-7/h3,5H2,1-2H3
InChIKeyLDRXGDNTQSZFMQ-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.80
Rot. Bonds3

About 3-ethoxy-2-methylprop-1-en-1-one

3-ethoxy-2-methylprop-1-en-1-one (PubChem CID 91436912) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 3-ethoxy-2-methylprop-1-en-1-one.

Molecular Properties

Compound Name3-ethoxy-2-methylprop-1-en-1-one
PubChem CID91436912
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name3-ethoxy-2-methylprop-1-en-1-one
SMILESCCOCC(C)=C=O
InChIInChI=1S/C6H10O2/c1-3-8-5-6(2)4-7/h3,5H2,1-2H3
InChIKeyLDRXGDNTQSZFMQ-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methylprop-1-en-1-one?
The IUPAC name of 3-ethoxy-2-methylprop-1-en-1-one (CID 91436912) is 3-ethoxy-2-methylprop-1-en-1-one.
What is the SMILES notation for 3-ethoxy-2-methylprop-1-en-1-one?
The canonical SMILES for 3-ethoxy-2-methylprop-1-en-1-one is CCOCC(C)=C=O.
What is the InChIKey of 3-ethoxy-2-methylprop-1-en-1-one?
The InChIKey is LDRXGDNTQSZFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-8-5-6(2)4-7/h3,5H2,1-2H3.
What are the key properties of 3-ethoxy-2-methylprop-1-en-1-one?
3-ethoxy-2-methylprop-1-en-1-one has a molecular weight of 114.14 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylprop-1-en-1-one is sourced from PubChem (CID 91436912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).