ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate

C9H15O5P — CID 174393466

IUPACethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate
SMILESCCOOC(=O)C(P=O)=C(CC)OCC
InChIInChI=1S/C9H15O5P/c1-4-7(12-5-2)8(15-11)9(10)14-13-6-3/h4-6H2,1-3H3
InChIKeyKRMNSAZEGQFGDS-UHFFFAOYSA-N
MW234.19 g/mol
LogP2.43
Rot. Bonds7

About ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate

ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate (PubChem CID 174393466) has the molecular formula C9H15O5P and a molecular weight of 234.19 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate
PubChem CID174393466
Molecular FormulaC9H15O5P
Molecular Weight234.19 g/mol
Exact Mass234.07
IUPAC Nameethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate
SMILESCCOOC(=O)C(P=O)=C(CC)OCC
InChIInChI=1S/C9H15O5P/c1-4-7(12-5-2)8(15-11)9(10)14-13-6-3/h4-6H2,1-3H3
InChIKeyKRMNSAZEGQFGDS-UHFFFAOYSA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate?
The IUPAC name of ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate (CID 174393466) is ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate.
What is the SMILES notation for ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate?
The canonical SMILES for ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate is CCOOC(=O)C(P=O)=C(CC)OCC.
What is the InChIKey of ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate?
The InChIKey is KRMNSAZEGQFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O5P/c1-4-7(12-5-2)8(15-11)9(10)14-13-6-3/h4-6H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate?
ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate has a molecular weight of 234.19 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-phosphorosopent-2-eneperoxoate is sourced from PubChem (CID 174393466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).