3-(3-methylbut-3-enyl)cyclobutan-1-one

C9H14O — CID 123834136

IUPAC3-(3-methylbut-3-enyl)cyclobutan-1-one
SMILESC=C(C)CCC1CC(=O)C1
InChIInChI=1S/C9H14O/c1-7(2)3-4-8-5-9(10)6-8/h8H,1,3-6H2,2H3
InChIKeyCYJOERXERFPRJP-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds3

About 3-(3-methylbut-3-enyl)cyclobutan-1-one

3-(3-methylbut-3-enyl)cyclobutan-1-one (PubChem CID 123834136) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-(3-methylbut-3-enyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(3-methylbut-3-enyl)cyclobutan-1-one
PubChem CID123834136
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-(3-methylbut-3-enyl)cyclobutan-1-one
SMILESC=C(C)CCC1CC(=O)C1
InChIInChI=1S/C9H14O/c1-7(2)3-4-8-5-9(10)6-8/h8H,1,3-6H2,2H3
InChIKeyCYJOERXERFPRJP-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.32
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 3-(3-methylbut-3-enyl)cyclobutan-1-one?
The IUPAC name of 3-(3-methylbut-3-enyl)cyclobutan-1-one (CID 123834136) is 3-(3-methylbut-3-enyl)cyclobutan-1-one.
What is the SMILES notation for 3-(3-methylbut-3-enyl)cyclobutan-1-one?
The canonical SMILES for 3-(3-methylbut-3-enyl)cyclobutan-1-one is C=C(C)CCC1CC(=O)C1.
What is the InChIKey of 3-(3-methylbut-3-enyl)cyclobutan-1-one?
The InChIKey is CYJOERXERFPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)3-4-8-5-9(10)6-8/h8H,1,3-6H2,2H3.
What are the key properties of 3-(3-methylbut-3-enyl)cyclobutan-1-one?
3-(3-methylbut-3-enyl)cyclobutan-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enyl)cyclobutan-1-one is sourced from PubChem (CID 123834136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).