[4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid

C13H19O6P — CID 23064868

IUPAC[4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid
SMILESC=C(CCC(C1=CCOC=C1)P(=O)(O)O)C(=O)OCC
InChIInChI=1S/C13H19O6P/c1-3-19-13(14)10(2)4-5-12(20(15,16)17)11-6-8-18-9-7-11/h6-8,12H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyJHUZYAMZHAQODL-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.90
Rot. Bonds7

About [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid

[4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid (PubChem CID 23064868) has the molecular formula C13H19O6P and a molecular weight of 302.26 g/mol. Its IUPAC name is [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid.

Molecular Properties

Compound Name[4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid
PubChem CID23064868
Molecular FormulaC13H19O6P
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name[4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid
SMILESC=C(CCC(C1=CCOC=C1)P(=O)(O)O)C(=O)OCC
InChIInChI=1S/C13H19O6P/c1-3-19-13(14)10(2)4-5-12(20(15,16)17)11-6-8-18-9-7-11/h6-8,12H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyJHUZYAMZHAQODL-UHFFFAOYSA-N
XLogP1.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid?
The IUPAC name of [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid (CID 23064868) is [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid.
What is the SMILES notation for [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid?
The canonical SMILES for [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid is C=C(CCC(C1=CCOC=C1)P(=O)(O)O)C(=O)OCC.
What is the InChIKey of [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid?
The InChIKey is JHUZYAMZHAQODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O6P/c1-3-19-13(14)10(2)4-5-12(20(15,16)17)11-6-8-18-9-7-11/h6-8,12H,2-5,9H2,1H3,(H2,15,16,17).
What are the key properties of [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid?
[4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid has a molecular weight of 302.26 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid is sourced from PubChem (CID 23064868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).