[(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid

C10H19O5P — CID 20981018

IUPAC[(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid
SMILESCCOC(=O)/C(CC)=C(\CC)CP(=O)(O)O
InChIInChI=1S/C10H19O5P/c1-4-8(7-16(12,13)14)9(5-2)10(11)15-6-3/h4-7H2,1-3H3,(H2,12,13,14)/b9-8+
InChIKeyLPDBQXRLSINVOD-CMDGGOBGSA-N
MW250.23 g/mol
LogP1.84
Rot. Bonds6

About [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid

[(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid (PubChem CID 20981018) has the molecular formula C10H19O5P and a molecular weight of 250.23 g/mol. Its IUPAC name is [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid
PubChem CID20981018
Molecular FormulaC10H19O5P
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Name[(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid
SMILESCCOC(=O)/C(CC)=C(\CC)CP(=O)(O)O
InChIInChI=1S/C10H19O5P/c1-4-8(7-16(12,13)14)9(5-2)10(11)15-6-3/h4-7H2,1-3H3,(H2,12,13,14)/b9-8+
InChIKeyLPDBQXRLSINVOD-CMDGGOBGSA-N
XLogP1.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.84
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'}

Analyze [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid?
The IUPAC name of [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid (CID 20981018) is [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid is CCOC(=O)/C(CC)=C(\CC)CP(=O)(O)O.
What is the InChIKey of [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid?
The InChIKey is LPDBQXRLSINVOD-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H19O5P/c1-4-8(7-16(12,13)14)9(5-2)10(11)15-6-3/h4-7H2,1-3H3,(H2,12,13,14)/b9-8+.
What are the key properties of [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid?
[(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid has a molecular weight of 250.23 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid is sourced from PubChem (CID 20981018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).