1-(3-methylbut-2-enoxy)butan-2-one

C9H16O2 — CID 15256145

IUPAC1-(3-methylbut-2-enoxy)butan-2-one
SMILESCCC(=O)COCC=C(C)C
InChIInChI=1S/C9H16O2/c1-4-9(10)7-11-6-5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeyOMJIYCZNDPWSOY-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About 1-(3-methylbut-2-enoxy)butan-2-one

1-(3-methylbut-2-enoxy)butan-2-one (PubChem CID 15256145) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-(3-methylbut-2-enoxy)butan-2-one.

Molecular Properties

Compound Name1-(3-methylbut-2-enoxy)butan-2-one
PubChem CID15256145
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-(3-methylbut-2-enoxy)butan-2-one
SMILESCCC(=O)COCC=C(C)C
InChIInChI=1S/C9H16O2/c1-4-9(10)7-11-6-5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeyOMJIYCZNDPWSOY-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enoxy)butan-2-one?
The IUPAC name of 1-(3-methylbut-2-enoxy)butan-2-one (CID 15256145) is 1-(3-methylbut-2-enoxy)butan-2-one.
What is the SMILES notation for 1-(3-methylbut-2-enoxy)butan-2-one?
The canonical SMILES for 1-(3-methylbut-2-enoxy)butan-2-one is CCC(=O)COCC=C(C)C.
What is the InChIKey of 1-(3-methylbut-2-enoxy)butan-2-one?
The InChIKey is OMJIYCZNDPWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-9(10)7-11-6-5-8(2)3/h5H,4,6-7H2,1-3H3.
What are the key properties of 1-(3-methylbut-2-enoxy)butan-2-one?
1-(3-methylbut-2-enoxy)butan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enoxy)butan-2-one is sourced from PubChem (CID 15256145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).