4-(2-methoxyethoxy)-2-methylbut-1-en-1-one

C8H14O3 — CID 57136711

IUPAC4-(2-methoxyethoxy)-2-methylbut-1-en-1-one
SMILESCOCCOCCC(C)=C=O
InChIInChI=1S/C8H14O3/c1-8(7-9)3-4-11-6-5-10-2/h3-6H2,1-2H3
InChIKeyHHGZQJZULHABBA-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.82
Rot. Bonds6

About 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one

4-(2-methoxyethoxy)-2-methylbut-1-en-1-one (PubChem CID 57136711) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-2-methylbut-1-en-1-one
PubChem CID57136711
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-(2-methoxyethoxy)-2-methylbut-1-en-1-one
SMILESCOCCOCCC(C)=C=O
InChIInChI=1S/C8H14O3/c1-8(7-9)3-4-11-6-5-10-2/h3-6H2,1-2H3
InChIKeyHHGZQJZULHABBA-UHFFFAOYSA-N
XLogP0.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Butoxy-2-methylbut-1-en-1-one
CID 56631507
2-Methyl-4-(2-methylpropoxy)but-1-en-1-one
CID 56637887
4-Ethoxy-2-methylbut-1-en-1-one
CID 57043969
4-Methoxy-2-methylbut-1-en-1-one
CID 57068844
4-(2-Ethoxyethoxy)-2-methylbut-1-en-1-one
CID 57107991

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one?
The IUPAC name of 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one (CID 57136711) is 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one.
What is the SMILES notation for 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one?
The canonical SMILES for 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one is COCCOCCC(C)=C=O.
What is the InChIKey of 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one?
The InChIKey is HHGZQJZULHABBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(7-9)3-4-11-6-5-10-2/h3-6H2,1-2H3.
What are the key properties of 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one?
4-(2-methoxyethoxy)-2-methylbut-1-en-1-one has a molecular weight of 158.20 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-2-methylbut-1-en-1-one is sourced from PubChem (CID 57136711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).