1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one

C9H14O2 — CID 123286149

IUPAC1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CC(C)(O)C1
InChIInChI=1S/C9H14O2/c1-6(2)8(10)7-4-9(3,11)5-7/h7,11H,1,4-5H2,2-3H3
InChIKeyVEYSZDDQBGRIGQ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds2

About 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one

1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one (PubChem CID 123286149) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one
PubChem CID123286149
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CC(C)(O)C1
InChIInChI=1S/C9H14O2/c1-6(2)8(10)7-4-9(3,11)5-7/h7,11H,1,4-5H2,2-3H3
InChIKeyVEYSZDDQBGRIGQ-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one (CID 123286149) is 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1CC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one?
The InChIKey is VEYSZDDQBGRIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)8(10)7-4-9(3,11)5-7/h7,11H,1,4-5H2,2-3H3.
What are the key properties of 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one?
1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylcyclobutyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 123286149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).