1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane

C14H28O3 — CID 90721172

IUPAC1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane
SMILESC=C(C)C(=O)COC(C)CC.CCC(C)OC
InChIInChI=1S/C9H16O2.C5H12O/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3
InChIKeyVNLMROXYLGXQSV-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.38
Rot. Bonds7

About 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane

1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane (PubChem CID 90721172) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane
PubChem CID90721172
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane
SMILESC=C(C)C(=O)COC(C)CC.CCC(C)OC
InChIInChI=1S/C9H16O2.C5H12O/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3
InChIKeyVNLMROXYLGXQSV-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane?
The IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane (CID 90721172) is 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane.
What is the SMILES notation for 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane?
The canonical SMILES for 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane is C=C(C)C(=O)COC(C)CC.CCC(C)OC.
What is the InChIKey of 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane?
The InChIKey is VNLMROXYLGXQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H12O/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3.
What are the key properties of 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane?
1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane has a molecular weight of 244.37 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane is sourced from PubChem (CID 90721172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).