2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one

C15H22OSn — CID 15504471

IUPAC2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one
SMILESC=C(C(C)(C)C(=O)c1ccccc1)[Sn](C)(C)C
InChIInChI=1S/C12H13O.3CH3.Sn/c1-4-12(2,3)11(13)10-8-6-5-7-9-10;;;;/h5-9H,1H2,2-3H3;3*1H3;
InChIKeyQCHJJUQRPBOUSW-UHFFFAOYSA-N
MW337.05 g/mol
LogP4.33
Rot. Bonds4

About 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one

2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one (PubChem CID 15504471) has the molecular formula C15H22OSn and a molecular weight of 337.05 g/mol. Its IUPAC name is 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one
PubChem CID15504471
Molecular FormulaC15H22OSn
Molecular Weight337.05 g/mol
Exact Mass338.07
IUPAC Name2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one
SMILESC=C(C(C)(C)C(=O)c1ccccc1)[Sn](C)(C)C
InChIInChI=1S/C12H13O.3CH3.Sn/c1-4-12(2,3)11(13)10-8-6-5-7-9-10;;;;/h5-9H,1H2,2-3H3;3*1H3;
InChIKeyQCHJJUQRPBOUSW-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.05
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one?
The IUPAC name of 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one (CID 15504471) is 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one.
What is the SMILES notation for 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one?
The canonical SMILES for 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one is C=C(C(C)(C)C(=O)c1ccccc1)[Sn](C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one?
The InChIKey is QCHJJUQRPBOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O.3CH3.Sn/c1-4-12(2,3)11(13)10-8-6-5-7-9-10;;;;/h5-9H,1H2,2-3H3;3*1H3;.
What are the key properties of 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one?
2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one has a molecular weight of 337.05 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one is sourced from PubChem (CID 15504471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).