(1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid

C9H17O5P — CID 19037511

IUPAC(1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid
SMILESCCOC(=O)C(=C(CC)CC)P(=O)(O)O
InChIInChI=1S/C9H17O5P/c1-4-7(5-2)8(15(11,12)13)9(10)14-6-3/h4-6H2,1-3H3,(H2,11,12,13)
InChIKeyZTYHAARWZQZAQP-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.80
Rot. Bonds5

About (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid

(1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid (PubChem CID 19037511) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid
PubChem CID19037511
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name(1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid
SMILESCCOC(=O)C(=C(CC)CC)P(=O)(O)O
InChIInChI=1S/C9H17O5P/c1-4-7(5-2)8(15(11,12)13)9(10)14-6-3/h4-6H2,1-3H3,(H2,11,12,13)
InChIKeyZTYHAARWZQZAQP-UHFFFAOYSA-N
XLogP1.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.80
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 (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid (CID 19037511) is (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid is CCOC(=O)C(=C(CC)CC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid?
The InChIKey is ZTYHAARWZQZAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-4-7(5-2)8(15(11,12)13)9(10)14-6-3/h4-6H2,1-3H3,(H2,11,12,13).
What are the key properties of (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid?
(1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid has a molecular weight of 236.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid is sourced from PubChem (CID 19037511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).