propan-2-one;triphenylphosphane;hydrate

C21H23O2P — CID 118484852

IUPACpropan-2-one;triphenylphosphane;hydrate
SMILESCC(C)=O.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C3H6O.H2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4;/h1-15H;1-2H3;1H2
InChIKeyRHQOPZSANWHBIK-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.22
Rot. Bonds3

About propan-2-one;triphenylphosphane;hydrate

propan-2-one;triphenylphosphane;hydrate (PubChem CID 118484852) has the molecular formula C21H23O2P and a molecular weight of 338.39 g/mol. Its IUPAC name is propan-2-one;triphenylphosphane;hydrate.

Molecular Properties

Compound Namepropan-2-one;triphenylphosphane;hydrate
PubChem CID118484852
Molecular FormulaC21H23O2P
Molecular Weight338.39 g/mol
Exact Mass338.14
IUPAC Namepropan-2-one;triphenylphosphane;hydrate
SMILESCC(C)=O.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C3H6O.H2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4;/h1-15H;1-2H3;1H2
InChIKeyRHQOPZSANWHBIK-UHFFFAOYSA-N
XLogP3.22
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-one;triphenylphosphane;hydrate?
The IUPAC name of propan-2-one;triphenylphosphane;hydrate (CID 118484852) is propan-2-one;triphenylphosphane;hydrate.
What is the SMILES notation for propan-2-one;triphenylphosphane;hydrate?
The canonical SMILES for propan-2-one;triphenylphosphane;hydrate is CC(C)=O.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of propan-2-one;triphenylphosphane;hydrate?
The InChIKey is RHQOPZSANWHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C3H6O.H2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4;/h1-15H;1-2H3;1H2.
What are the key properties of propan-2-one;triphenylphosphane;hydrate?
propan-2-one;triphenylphosphane;hydrate has a molecular weight of 338.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;triphenylphosphane;hydrate is sourced from PubChem (CID 118484852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).