2-ethyl-4-methyl-3-phenylcyclobutan-1-one

C13H16O — CID 81421315

IUPAC2-ethyl-4-methyl-3-phenylcyclobutan-1-one
SMILESCCC1C(=O)C(C)C1c1ccccc1
InChIInChI=1S/C13H16O/c1-3-11-12(9(2)13(11)14)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3
InChIKeyJEJILRBWIWQEDT-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.02
Rot. Bonds2

About 2-ethyl-4-methyl-3-phenylcyclobutan-1-one

2-ethyl-4-methyl-3-phenylcyclobutan-1-one (PubChem CID 81421315) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-ethyl-4-methyl-3-phenylcyclobutan-1-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-3-phenylcyclobutan-1-one
PubChem CID81421315
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2-ethyl-4-methyl-3-phenylcyclobutan-1-one
SMILESCCC1C(=O)C(C)C1c1ccccc1
InChIInChI=1S/C13H16O/c1-3-11-12(9(2)13(11)14)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3
InChIKeyJEJILRBWIWQEDT-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-3-phenylcyclobutan-1-one?
The IUPAC name of 2-ethyl-4-methyl-3-phenylcyclobutan-1-one (CID 81421315) is 2-ethyl-4-methyl-3-phenylcyclobutan-1-one.
What is the SMILES notation for 2-ethyl-4-methyl-3-phenylcyclobutan-1-one?
The canonical SMILES for 2-ethyl-4-methyl-3-phenylcyclobutan-1-one is CCC1C(=O)C(C)C1c1ccccc1.
What is the InChIKey of 2-ethyl-4-methyl-3-phenylcyclobutan-1-one?
The InChIKey is JEJILRBWIWQEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-11-12(9(2)13(11)14)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-3-phenylcyclobutan-1-one?
2-ethyl-4-methyl-3-phenylcyclobutan-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-3-phenylcyclobutan-1-one is sourced from PubChem (CID 81421315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).