4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal

C11H21O6P — CID 15178534

IUPAC4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal
SMILESCCOP(=O)(OCC)C(OCCCC=O)C(C)=O
InChIInChI=1S/C11H21O6P/c1-4-16-18(14,17-5-2)11(10(3)13)15-9-7-6-8-12/h8,11H,4-7,9H2,1-3H3
InChIKeyFJXMZXZQPLKLTG-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.16
Rot. Bonds11

About 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal

4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal (PubChem CID 15178534) has the molecular formula C11H21O6P and a molecular weight of 280.26 g/mol. Its IUPAC name is 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal.

Molecular Properties

Compound Name4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal
PubChem CID15178534
Molecular FormulaC11H21O6P
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC Name4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal
SMILESCCOP(=O)(OCC)C(OCCCC=O)C(C)=O
InChIInChI=1S/C11H21O6P/c1-4-16-18(14,17-5-2)11(10(3)13)15-9-7-6-8-12/h8,11H,4-7,9H2,1-3H3
InChIKeyFJXMZXZQPLKLTG-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
CID 90756481
15-oxopentadecyl 2-diethoxyphosphorylacetate
CID 101499062
ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
CID 91246186
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
(1-acetyloxy-2-oxopropyl)-ethoxyphosphinic acid
CID 140811017
tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
CID 86602493
3-diethoxyphosphoryl-4-oxobutanoic acid
CID 175777470
[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
CID 19699967
2-ethoxy-7-oxoheptanoic acid
CID 141127524
ethyl 2-butoxy-3-oxobutanoate
CID 87813852
5-acetyl-6-oxoheptanal;zirconium
CID 87182173

Frequently Asked Questions

What is the IUPAC name of 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal?
The IUPAC name of 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal (CID 15178534) is 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal.
What is the SMILES notation for 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal?
The canonical SMILES for 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal is CCOP(=O)(OCC)C(OCCCC=O)C(C)=O.
What is the InChIKey of 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal?
The InChIKey is FJXMZXZQPLKLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O6P/c1-4-16-18(14,17-5-2)11(10(3)13)15-9-7-6-8-12/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal?
4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal has a molecular weight of 280.26 g/mol, XLogP of 2.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal is sourced from PubChem (CID 15178534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).