2,3,3-trimethylcyclobutan-1-one

C7H12O — CID 543879

IUPAC2,3,3-trimethylcyclobutan-1-one
SMILESCC1C(=O)CC1(C)C
InChIInChI=1S/C7H12O/c1-5-6(8)4-7(5,2)3/h5H,4H2,1-3H3
InChIKeyRBHDWADFCMPOCU-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.62
Rot. Bonds

About 2,3,3-trimethylcyclobutan-1-one

2,3,3-trimethylcyclobutan-1-one (PubChem CID 543879) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2,3,3-trimethylcyclobutan-1-one.

Molecular Properties

Compound Name2,3,3-trimethylcyclobutan-1-one
PubChem CID543879
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2,3,3-trimethylcyclobutan-1-one
SMILESCC1C(=O)CC1(C)C
InChIInChI=1S/C7H12O/c1-5-6(8)4-7(5,2)3/h5H,4H2,1-3H3
InChIKeyRBHDWADFCMPOCU-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylcyclobutan-1-one?
The IUPAC name of 2,3,3-trimethylcyclobutan-1-one (CID 543879) is 2,3,3-trimethylcyclobutan-1-one.
What is the SMILES notation for 2,3,3-trimethylcyclobutan-1-one?
The canonical SMILES for 2,3,3-trimethylcyclobutan-1-one is CC1C(=O)CC1(C)C.
What is the InChIKey of 2,3,3-trimethylcyclobutan-1-one?
The InChIKey is RBHDWADFCMPOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-5-6(8)4-7(5,2)3/h5H,4H2,1-3H3.
What are the key properties of 2,3,3-trimethylcyclobutan-1-one?
2,3,3-trimethylcyclobutan-1-one has a molecular weight of 112.17 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylcyclobutan-1-one is sourced from PubChem (CID 543879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).