1-cyclopropyl-2-methylbut-3-en-1-one

C8H12O — CID 15467074

IUPAC1-cyclopropyl-2-methylbut-3-en-1-one
SMILESC=CC(C)C(=O)C1CC1
InChIInChI=1S/C8H12O/c1-3-6(2)8(9)7-4-5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyNACQPDAEQAYMFJ-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.79
Rot. Bonds3

About 1-cyclopropyl-2-methylbut-3-en-1-one

1-cyclopropyl-2-methylbut-3-en-1-one (PubChem CID 15467074) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1-cyclopropyl-2-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-cyclopropyl-2-methylbut-3-en-1-one
PubChem CID15467074
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1-cyclopropyl-2-methylbut-3-en-1-one
SMILESC=CC(C)C(=O)C1CC1
InChIInChI=1S/C8H12O/c1-3-6(2)8(9)7-4-5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyNACQPDAEQAYMFJ-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methylbut-3-en-1-one?
The IUPAC name of 1-cyclopropyl-2-methylbut-3-en-1-one (CID 15467074) is 1-cyclopropyl-2-methylbut-3-en-1-one.
What is the SMILES notation for 1-cyclopropyl-2-methylbut-3-en-1-one?
The canonical SMILES for 1-cyclopropyl-2-methylbut-3-en-1-one is C=CC(C)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-methylbut-3-en-1-one?
The InChIKey is NACQPDAEQAYMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-6(2)8(9)7-4-5-7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 1-cyclopropyl-2-methylbut-3-en-1-one?
1-cyclopropyl-2-methylbut-3-en-1-one has a molecular weight of 124.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methylbut-3-en-1-one is sourced from PubChem (CID 15467074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).