1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one

C13H27O4P — CID 23002160

IUPAC1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OCC(C)(C)C)OCC(C)(C)C
InChIInChI=1S/C13H27O4P/c1-8-11(14)18(15,16-9-12(2,3)4)17-10-13(5,6)7/h8-10H2,1-7H3
InChIKeyYMBMYGZUNCZGLA-UHFFFAOYSA-N
MW278.33 g/mol
LogP4.24
Rot. Bonds6

About 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one

1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one (PubChem CID 23002160) has the molecular formula C13H27O4P and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one.

Molecular Properties

Compound Name1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one
PubChem CID23002160
Molecular FormulaC13H27O4P
Molecular Weight278.33 g/mol
Exact Mass278.16
IUPAC Name1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OCC(C)(C)C)OCC(C)(C)C
InChIInChI=1S/C13H27O4P/c1-8-11(14)18(15,16-9-12(2,3)4)17-10-13(5,6)7/h8-10H2,1-7H3
InChIKeyYMBMYGZUNCZGLA-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one?
The IUPAC name of 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one (CID 23002160) is 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one.
What is the SMILES notation for 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one?
The canonical SMILES for 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one is CCC(=O)P(=O)(OCC(C)(C)C)OCC(C)(C)C.
What is the InChIKey of 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one?
The InChIKey is YMBMYGZUNCZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O4P/c1-8-11(14)18(15,16-9-12(2,3)4)17-10-13(5,6)7/h8-10H2,1-7H3.
What are the key properties of 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one?
1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one has a molecular weight of 278.33 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2-dimethylpropoxy)phosphoryl]propan-1-one is sourced from PubChem (CID 23002160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).