3,3-dimethyl-1,1-diphenylbutan-2-one

C18H20O — CID 5163479

IUPAC3,3-dimethyl-1,1-diphenylbutan-2-one
SMILESCC(C)(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O/c1-18(2,3)17(19)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyHSIQEWKXIJALRF-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.43
Rot. Bonds3

About 3,3-dimethyl-1,1-diphenylbutan-2-one

3,3-dimethyl-1,1-diphenylbutan-2-one (PubChem CID 5163479) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3,3-dimethyl-1,1-diphenylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1,1-diphenylbutan-2-one
PubChem CID5163479
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name3,3-dimethyl-1,1-diphenylbutan-2-one
SMILESCC(C)(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O/c1-18(2,3)17(19)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyHSIQEWKXIJALRF-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,1-diphenylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1,1-diphenylbutan-2-one (CID 5163479) is 3,3-dimethyl-1,1-diphenylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1,1-diphenylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1,1-diphenylbutan-2-one is CC(C)(C)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1,1-diphenylbutan-2-one?
The InChIKey is HSIQEWKXIJALRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-18(2,3)17(19)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3.
What are the key properties of 3,3-dimethyl-1,1-diphenylbutan-2-one?
3,3-dimethyl-1,1-diphenylbutan-2-one has a molecular weight of 252.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,1-diphenylbutan-2-one is sourced from PubChem (CID 5163479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).