[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid

C10H18F3O4P — CID 153445197

IUPAC[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid
SMILESCC(C)(C)C(=O)C(CCCP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C10H18F3O4P/c1-9(2,3)8(14)7(10(11,12)13)5-4-6-18(15,16)17/h7H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyMPPSVAHHMKGYAO-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.74
Rot. Bonds5

About [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid

[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid (PubChem CID 153445197) has the molecular formula C10H18F3O4P and a molecular weight of 290.22 g/mol. Its IUPAC name is [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid.

Molecular Properties

Compound Name[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid
PubChem CID153445197
Molecular FormulaC10H18F3O4P
Molecular Weight290.22 g/mol
Exact Mass290.09
IUPAC Name[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid
SMILESCC(C)(C)C(=O)C(CCCP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C10H18F3O4P/c1-9(2,3)8(14)7(10(11,12)13)5-4-6-18(15,16)17/h7H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyMPPSVAHHMKGYAO-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid?
The IUPAC name of [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid (CID 153445197) is [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid.
What is the SMILES notation for [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid?
The canonical SMILES for [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid is CC(C)(C)C(=O)C(CCCP(=O)(O)O)C(F)(F)F.
What is the InChIKey of [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid?
The InChIKey is MPPSVAHHMKGYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3O4P/c1-9(2,3)8(14)7(10(11,12)13)5-4-6-18(15,16)17/h7H,4-6H2,1-3H3,(H2,15,16,17).
What are the key properties of [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid?
[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid has a molecular weight of 290.22 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid is sourced from PubChem (CID 153445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).