3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one

C9H16O4 — CID 162740720

IUPAC3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one
SMILESC=C(OCC)C(=O)COCCOC
InChIInChI=1S/C9H16O4/c1-4-13-8(2)9(10)7-12-6-5-11-3/h2,4-7H2,1,3H3
InChIKeyFCPYSGWJRVLFTB-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.77
Rot. Bonds8

About 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one

3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one (PubChem CID 162740720) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one.

Molecular Properties

Compound Name3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one
PubChem CID162740720
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one
SMILESC=C(OCC)C(=O)COCCOC
InChIInChI=1S/C9H16O4/c1-4-13-8(2)9(10)7-12-6-5-11-3/h2,4-7H2,1,3H3
InChIKeyFCPYSGWJRVLFTB-UHFFFAOYSA-N
XLogP0.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one?
The IUPAC name of 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one (CID 162740720) is 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one.
What is the SMILES notation for 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one?
The canonical SMILES for 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one is C=C(OCC)C(=O)COCCOC.
What is the InChIKey of 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one?
The InChIKey is FCPYSGWJRVLFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-8(2)9(10)7-12-6-5-11-3/h2,4-7H2,1,3H3.
What are the key properties of 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one?
3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one has a molecular weight of 188.22 g/mol, XLogP of 0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2-methoxyethoxy)but-3-en-2-one is sourced from PubChem (CID 162740720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).