4-butoxy-2-methylbut-1-en-1-one

C9H16O2 — CID 56631507

IUPAC4-butoxy-2-methylbut-1-en-1-one
SMILESCCCCOCCC(C)=C=O
InChIInChI=1S/C9H16O2/c1-3-4-6-11-7-5-9(2)8-10/h3-7H2,1-2H3
InChIKeyHPWKRFITBNRBGM-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.97
Rot. Bonds6

About 4-butoxy-2-methylbut-1-en-1-one

4-butoxy-2-methylbut-1-en-1-one (PubChem CID 56631507) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-butoxy-2-methylbut-1-en-1-one.

Molecular Properties

Compound Name4-butoxy-2-methylbut-1-en-1-one
PubChem CID56631507
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-butoxy-2-methylbut-1-en-1-one
SMILESCCCCOCCC(C)=C=O
InChIInChI=1S/C9H16O2/c1-3-4-6-11-7-5-9(2)8-10/h3-7H2,1-2H3
InChIKeyHPWKRFITBNRBGM-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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
4-(2-Methoxyethoxy)-2-methylbut-1-en-1-one
CID 57136711
2-Methyl-4-pentoxybut-1-en-1-one
CID 123837668

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-methylbut-1-en-1-one?
The IUPAC name of 4-butoxy-2-methylbut-1-en-1-one (CID 56631507) is 4-butoxy-2-methylbut-1-en-1-one.
What is the SMILES notation for 4-butoxy-2-methylbut-1-en-1-one?
The canonical SMILES for 4-butoxy-2-methylbut-1-en-1-one is CCCCOCCC(C)=C=O.
What is the InChIKey of 4-butoxy-2-methylbut-1-en-1-one?
The InChIKey is HPWKRFITBNRBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-6-11-7-5-9(2)8-10/h3-7H2,1-2H3.
What are the key properties of 4-butoxy-2-methylbut-1-en-1-one?
4-butoxy-2-methylbut-1-en-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-methylbut-1-en-1-one is sourced from PubChem (CID 56631507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).