(4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid

C8H15ClO5P2 — CID 45028646

IUPAC(4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid
SMILESCCOP1(=O)CC(C)=C(Cl)C(P(=O)(O)O)C1
InChIInChI=1S/C8H15ClO5P2/c1-3-14-15(10)4-6(2)8(9)7(5-15)16(11,12)13/h7H,3-5H2,1-2H3,(H2,11,12,13)
InChIKeyXHNGSQNUGGHBFA-UHFFFAOYSA-N
MW288.60 g/mol
LogP2.37
Rot. Bonds3

About (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid

(4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid (PubChem CID 45028646) has the molecular formula C8H15ClO5P2 and a molecular weight of 288.60 g/mol. Its IUPAC name is (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid.

Molecular Properties

Compound Name(4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid
PubChem CID45028646
Molecular FormulaC8H15ClO5P2
Molecular Weight288.60 g/mol
Exact Mass288.01
IUPAC Name(4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid
SMILESCCOP1(=O)CC(C)=C(Cl)C(P(=O)(O)O)C1
InChIInChI=1S/C8H15ClO5P2/c1-3-14-15(10)4-6(2)8(9)7(5-15)16(11,12)13/h7H,3-5H2,1-2H3,(H2,11,12,13)
InChIKeyXHNGSQNUGGHBFA-UHFFFAOYSA-N
XLogP2.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.60
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid?
The IUPAC name of (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid (CID 45028646) is (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid.
What is the SMILES notation for (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid?
The canonical SMILES for (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid is CCOP1(=O)CC(C)=C(Cl)C(P(=O)(O)O)C1.
What is the InChIKey of (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid?
The InChIKey is XHNGSQNUGGHBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO5P2/c1-3-14-15(10)4-6(2)8(9)7(5-15)16(11,12)13/h7H,3-5H2,1-2H3,(H2,11,12,13).
What are the key properties of (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid?
(4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid has a molecular weight of 288.60 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethoxy-5-methyl-1-oxo-3,6-dihydro-2H-1λ5-phosphinin-3-yl)phosphonic acid is sourced from PubChem (CID 45028646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).