3,3-dimethylpentan-2-one;triphenylphosphane

C25H29OP — CID 90841990

IUPAC3,3-dimethylpentan-2-one;triphenylphosphane
SMILESCCC(C)(C)C(C)=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-7(3,4)6(2)8/h1-15H;5H2,1-4H3
InChIKeyIYSYCFFBTMMBIW-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.46
Rot. Bonds5

About 3,3-dimethylpentan-2-one;triphenylphosphane

3,3-dimethylpentan-2-one;triphenylphosphane (PubChem CID 90841990) has the molecular formula C25H29OP and a molecular weight of 376.48 g/mol. Its IUPAC name is 3,3-dimethylpentan-2-one;triphenylphosphane.

Molecular Properties

Compound Name3,3-dimethylpentan-2-one;triphenylphosphane
PubChem CID90841990
Molecular FormulaC25H29OP
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name3,3-dimethylpentan-2-one;triphenylphosphane
SMILESCCC(C)(C)C(C)=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-7(3,4)6(2)8/h1-15H;5H2,1-4H3
InChIKeyIYSYCFFBTMMBIW-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentan-2-one;triphenylphosphane?
The IUPAC name of 3,3-dimethylpentan-2-one;triphenylphosphane (CID 90841990) is 3,3-dimethylpentan-2-one;triphenylphosphane.
What is the SMILES notation for 3,3-dimethylpentan-2-one;triphenylphosphane?
The canonical SMILES for 3,3-dimethylpentan-2-one;triphenylphosphane is CCC(C)(C)C(C)=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3-dimethylpentan-2-one;triphenylphosphane?
The InChIKey is IYSYCFFBTMMBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C7H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-7(3,4)6(2)8/h1-15H;5H2,1-4H3.
What are the key properties of 3,3-dimethylpentan-2-one;triphenylphosphane?
3,3-dimethylpentan-2-one;triphenylphosphane has a molecular weight of 376.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentan-2-one;triphenylphosphane is sourced from PubChem (CID 90841990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).