2-diethoxyphosphorylpent-4-enal

C9H17O4P — CID 10513101

IUPAC2-diethoxyphosphorylpent-4-enal
SMILESC=CCC(C=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H17O4P/c1-4-7-9(8-10)14(11,12-5-2)13-6-3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyWKFARROZUIHXPY-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.40
Rot. Bonds8

About 2-diethoxyphosphorylpent-4-enal

2-diethoxyphosphorylpent-4-enal (PubChem CID 10513101) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-diethoxyphosphorylpent-4-enal.

Molecular Properties

Compound Name2-diethoxyphosphorylpent-4-enal
PubChem CID10513101
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name2-diethoxyphosphorylpent-4-enal
SMILESC=CCC(C=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H17O4P/c1-4-7-9(8-10)14(11,12-5-2)13-6-3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyWKFARROZUIHXPY-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylpent-4-enal?
The IUPAC name of 2-diethoxyphosphorylpent-4-enal (CID 10513101) is 2-diethoxyphosphorylpent-4-enal.
What is the SMILES notation for 2-diethoxyphosphorylpent-4-enal?
The canonical SMILES for 2-diethoxyphosphorylpent-4-enal is C=CCC(C=O)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphorylpent-4-enal?
The InChIKey is WKFARROZUIHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-4-7-9(8-10)14(11,12-5-2)13-6-3/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 2-diethoxyphosphorylpent-4-enal?
2-diethoxyphosphorylpent-4-enal has a molecular weight of 220.20 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylpent-4-enal is sourced from PubChem (CID 10513101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).