1-(2-butan-2-yloxyethoxy)but-3-en-2-one

C10H18O3 — CID 59775532

IUPAC1-(2-butan-2-yloxyethoxy)but-3-en-2-one
SMILESC=CC(=O)COCCOC(C)CC
InChIInChI=1S/C10H18O3/c1-4-9(3)13-7-6-12-8-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyZIRZCOGQRVHKNZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.57
Rot. Bonds8

About 1-(2-butan-2-yloxyethoxy)but-3-en-2-one

1-(2-butan-2-yloxyethoxy)but-3-en-2-one (PubChem CID 59775532) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(2-butan-2-yloxyethoxy)but-3-en-2-one.

Molecular Properties

Compound Name1-(2-butan-2-yloxyethoxy)but-3-en-2-one
PubChem CID59775532
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-(2-butan-2-yloxyethoxy)but-3-en-2-one
SMILESC=CC(=O)COCCOC(C)CC
InChIInChI=1S/C10H18O3/c1-4-9(3)13-7-6-12-8-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyZIRZCOGQRVHKNZ-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(2-butan-2-yloxyethoxy)but-3-en-2-one?
The IUPAC name of 1-(2-butan-2-yloxyethoxy)but-3-en-2-one (CID 59775532) is 1-(2-butan-2-yloxyethoxy)but-3-en-2-one.
What is the SMILES notation for 1-(2-butan-2-yloxyethoxy)but-3-en-2-one?
The canonical SMILES for 1-(2-butan-2-yloxyethoxy)but-3-en-2-one is C=CC(=O)COCCOC(C)CC.
What is the InChIKey of 1-(2-butan-2-yloxyethoxy)but-3-en-2-one?
The InChIKey is ZIRZCOGQRVHKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-9(3)13-7-6-12-8-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 1-(2-butan-2-yloxyethoxy)but-3-en-2-one?
1-(2-butan-2-yloxyethoxy)but-3-en-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yloxyethoxy)but-3-en-2-one is sourced from PubChem (CID 59775532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).