1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one

C12H23F2O4P — CID 121443919

IUPAC1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one
SMILESCCCOP(=O)(OCCC)C(F)(F)CC(=O)C(C)C
InChIInChI=1S/C12H23F2O4P/c1-5-7-17-19(16,18-8-6-2)12(13,14)9-11(15)10(3)4/h10H,5-9H2,1-4H3
InChIKeyQAWXDMODVGTCAX-UHFFFAOYSA-N
MW300.28 g/mol
LogP4.24
Rot. Bonds10

About 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one

1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one (PubChem CID 121443919) has the molecular formula C12H23F2O4P and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one.

Molecular Properties

Compound Name1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one
PubChem CID121443919
Molecular FormulaC12H23F2O4P
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one
SMILESCCCOP(=O)(OCCC)C(F)(F)CC(=O)C(C)C
InChIInChI=1S/C12H23F2O4P/c1-5-7-17-19(16,18-8-6-2)12(13,14)9-11(15)10(3)4/h10H,5-9H2,1-4H3
InChIKeyQAWXDMODVGTCAX-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
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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Related Compounds

1-Dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 12954314
4-Methyl-4-diethylphosphonopentan-2-one
CID 15311131
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
Diethyl (2-methyl-3-oxopentyl)phosphonate
CID 28165
1-Dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one
CID 54232743
4-Dipropoxyphosphoryl-4,4-difluorobutan-2-one
CID 121429465
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one
CID 121443917
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
CID 121443920
(1,1-Difluoro-3-methyl-2-oxobutyl)-pentoxyphosphinic acid
CID 121443926
1-Dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 121443928
1-Dipropoxyphosphoryl-1,1-difluoropentan-3-one
CID 130456024

Frequently Asked Questions

What is the IUPAC name of 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one?
The IUPAC name of 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one (CID 121443919) is 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one.
What is the SMILES notation for 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one?
The canonical SMILES for 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one is CCCOP(=O)(OCCC)C(F)(F)CC(=O)C(C)C.
What is the InChIKey of 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one?
The InChIKey is QAWXDMODVGTCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2O4P/c1-5-7-17-19(16,18-8-6-2)12(13,14)9-11(15)10(3)4/h10H,5-9H2,1-4H3.
What are the key properties of 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one?
1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one has a molecular weight of 300.28 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one is sourced from PubChem (CID 121443919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).