[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid

C9H18NO4P — CID 88708749

IUPAC[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid
SMILESCCN(CC)C(=O)C(=O)CCP(C)(=O)O
InChIInChI=1S/C9H18NO4P/c1-4-10(5-2)9(12)8(11)6-7-15(3,13)14/h4-7H2,1-3H3,(H,13,14)
InChIKeyYFOHZPGZFANGAM-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.71
Rot. Bonds6

About [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid

[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid (PubChem CID 88708749) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid.

Molecular Properties

Compound Name[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid
PubChem CID88708749
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid
SMILESCCN(CC)C(=O)C(=O)CCP(C)(=O)O
InChIInChI=1S/C9H18NO4P/c1-4-10(5-2)9(12)8(11)6-7-15(3,13)14/h4-7H2,1-3H3,(H,13,14)
InChIKeyYFOHZPGZFANGAM-UHFFFAOYSA-N
XLogP0.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,4-dioxobutyl)-methylphosphinic acid
CID 15653739
4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine
CID 158506302
methyl(propyl)phosphinic acid
CID 10992780
disodium;[2-(diethylamino)-2-oxoethyl]phosphonic acid;hydride
CID 173171688
butyl(methyl)phosphinic acid
CID 10909622
4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid
CID 176523212
N,N-diethyl-2,3-dimethylbut-2-enamide
CID 566252
6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid
CID 58609437
sodium;ethanolate;phosphoric acid
CID 158540403
butane;[2-(diethylamino)-2-oxoethyl]phosphonic acid
CID 88738432
sodium;diethylcarbamic acid;hydride
CID 174452447
2-bromoethyl(methyl)phosphinic acid
CID 15783673

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid?
The IUPAC name of [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid (CID 88708749) is [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid.
What is the SMILES notation for [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid?
The canonical SMILES for [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid is CCN(CC)C(=O)C(=O)CCP(C)(=O)O.
What is the InChIKey of [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid?
The InChIKey is YFOHZPGZFANGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-4-10(5-2)9(12)8(11)6-7-15(3,13)14/h4-7H2,1-3H3,(H,13,14).
What are the key properties of [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid?
[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid has a molecular weight of 235.22 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid is sourced from PubChem (CID 88708749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).