1-dimethoxyphosphoryl-4-methylpentan-3-one

C8H17O4P — CID 72546240

IUPAC1-dimethoxyphosphoryl-4-methylpentan-3-one
SMILESCOP(=O)(CCC(=O)C(C)C)OC
InChIInChI=1S/C8H17O4P/c1-7(2)8(9)5-6-13(10,11-3)12-4/h7H,5-6H2,1-4H3
InChIKeyXUJVRXYHCKSURI-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.09
Rot. Bonds6

About 1-dimethoxyphosphoryl-4-methylpentan-3-one

1-dimethoxyphosphoryl-4-methylpentan-3-one (PubChem CID 72546240) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-4-methylpentan-3-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-4-methylpentan-3-one
PubChem CID72546240
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name1-dimethoxyphosphoryl-4-methylpentan-3-one
SMILESCOP(=O)(CCC(=O)C(C)C)OC
InChIInChI=1S/C8H17O4P/c1-7(2)8(9)5-6-13(10,11-3)12-4/h7H,5-6H2,1-4H3
InChIKeyXUJVRXYHCKSURI-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
1-dimethoxyphosphoryloctan-3-one
CID 102517826
2-amino-4-dimethoxyphosphorylbutanoic acid
CID 14607816
(1-acetyloxy-3-dimethoxyphosphoryl-2-methylpropyl) acetate
CID 71392975
3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508
8-(2-methoxyethoxy)-2-methyloctan-3-one
CID 103413613
5-(3-dimethoxyphosphorylpropoxy)pentan-2-one
CID 58849456
1-dimethoxyphosphoryl-6-methylheptan-2-one
CID 15223968
6-methoxy-2-methyloctan-3-one
CID 168936546
methyl (2S)-2-amino-6-methyl-5-oxoheptanoate
CID 58666346
1-[bis(4-methyl-3-oxopentyl)amino]-4-methylpentan-3-one
CID 134294536
(E)-5-dimethoxyphosphoryl-1-phenylpent-1-en-3-one
CID 10563799

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-4-methylpentan-3-one?
The IUPAC name of 1-dimethoxyphosphoryl-4-methylpentan-3-one (CID 72546240) is 1-dimethoxyphosphoryl-4-methylpentan-3-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-4-methylpentan-3-one?
The canonical SMILES for 1-dimethoxyphosphoryl-4-methylpentan-3-one is COP(=O)(CCC(=O)C(C)C)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-4-methylpentan-3-one?
The InChIKey is XUJVRXYHCKSURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-7(2)8(9)5-6-13(10,11-3)12-4/h7H,5-6H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-4-methylpentan-3-one?
1-dimethoxyphosphoryl-4-methylpentan-3-one has a molecular weight of 208.19 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-4-methylpentan-3-one is sourced from PubChem (CID 72546240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).