(5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid

C9H17F2O4P — CID 18930525

IUPAC(5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid
SMILESCCC(CC)CC(F)(F)C(=O)CP(=O)(O)O
InChIInChI=1S/C9H17F2O4P/c1-3-7(4-2)5-9(10,11)8(12)6-16(13,14)15/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyLYRRBGNFVUULMS-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.19
Rot. Bonds7

About (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid

(5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid (PubChem CID 18930525) has the molecular formula C9H17F2O4P and a molecular weight of 258.20 g/mol. Its IUPAC name is (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid.

Molecular Properties

Compound Name(5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid
PubChem CID18930525
Molecular FormulaC9H17F2O4P
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name(5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid
SMILESCCC(CC)CC(F)(F)C(=O)CP(=O)(O)O
InChIInChI=1S/C9H17F2O4P/c1-3-7(4-2)5-9(10,11)8(12)6-16(13,14)15/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyLYRRBGNFVUULMS-UHFFFAOYSA-N
XLogP2.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.19
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 (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid?
The IUPAC name of (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid (CID 18930525) is (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid.
What is the SMILES notation for (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid?
The canonical SMILES for (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid is CCC(CC)CC(F)(F)C(=O)CP(=O)(O)O.
What is the InChIKey of (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid?
The InChIKey is LYRRBGNFVUULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2O4P/c1-3-7(4-2)5-9(10,11)8(12)6-16(13,14)15/h7H,3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid?
(5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid has a molecular weight of 258.20 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid is sourced from PubChem (CID 18930525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).