(6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid

C10H18FO5P — CID 173347709

IUPAC(6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid
SMILESCCOC(=O)C(F)=C(CC)C(CC)P(=O)(O)O
InChIInChI=1S/C10H18FO5P/c1-4-7(8(5-2)17(13,14)15)9(11)10(12)16-6-3/h8H,4-6H2,1-3H3,(H2,13,14,15)
InChIKeyQAVADGPIQPLLDY-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.14
Rot. Bonds6

About (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid

(6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid (PubChem CID 173347709) has the molecular formula C10H18FO5P and a molecular weight of 268.22 g/mol. Its IUPAC name is (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid.

Molecular Properties

Compound Name(6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid
PubChem CID173347709
Molecular FormulaC10H18FO5P
Molecular Weight268.22 g/mol
Exact Mass268.09
IUPAC Name(6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid
SMILESCCOC(=O)C(F)=C(CC)C(CC)P(=O)(O)O
InChIInChI=1S/C10H18FO5P/c1-4-7(8(5-2)17(13,14)15)9(11)10(12)16-6-3/h8H,4-6H2,1-3H3,(H2,13,14,15)
InChIKeyQAVADGPIQPLLDY-UHFFFAOYSA-N
XLogP2.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid?
The IUPAC name of (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid (CID 173347709) is (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid.
What is the SMILES notation for (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid?
The canonical SMILES for (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid is CCOC(=O)C(F)=C(CC)C(CC)P(=O)(O)O.
What is the InChIKey of (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid?
The InChIKey is QAVADGPIQPLLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FO5P/c1-4-7(8(5-2)17(13,14)15)9(11)10(12)16-6-3/h8H,4-6H2,1-3H3,(H2,13,14,15).
What are the key properties of (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid?
(6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid has a molecular weight of 268.22 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid is sourced from PubChem (CID 173347709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).