4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one

C12H24NO3P — CID 23263743

IUPAC4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one
SMILESCCN(CC)P1(=CCC(C)=O)OCCC(C)O1
InChIInChI=1S/C12H24NO3P/c1-5-13(6-2)17(10-8-11(3)14)15-9-7-12(4)16-17/h10,12H,5-9H2,1-4H3
InChIKeyFQBNUJSZBYKYOF-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.70
Rot. Bonds5

About 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one

4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one (PubChem CID 23263743) has the molecular formula C12H24NO3P and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one.

Molecular Properties

Compound Name4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one
PubChem CID23263743
Molecular FormulaC12H24NO3P
Molecular Weight261.30 g/mol
Exact Mass261.15
IUPAC Name4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one
SMILESCCN(CC)P1(=CCC(C)=O)OCCC(C)O1
InChIInChI=1S/C12H24NO3P/c1-5-13(6-2)17(10-8-11(3)14)15-9-7-12(4)16-17/h10,12H,5-9H2,1-4H3
InChIKeyFQBNUJSZBYKYOF-UHFFFAOYSA-N
XLogP2.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2-ethyl-4-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 58422993
N,N-diethyl-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-amine
CID 15711491
1-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]propan-2-one
CID 10465562
(4S)-4-methyl-2-oxido-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 23416384
(4R,5S)-N,N-diethyl-4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-amine
CID 23416093
(213C)pent-4-en-2-one
CID 173180315
4-ethyl-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide
CID 20528626
oct-4-ene-2,7-dione
CID 57029717
dihydroxy(oxo)silane;pent-4-en-2-one
CID 88814278
1-[(2S,5R)-5-methyloxolan-2-yl]propan-2-one
CID 45085675
N-(oxetan-2-ylmethyl)acetamide
CID 166482133
ethane;N-ethyl-N-(1-methylpyrrolidin-3-yl)acetamide
CID 143734601

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one?
The IUPAC name of 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one (CID 23263743) is 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one.
What is the SMILES notation for 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one?
The canonical SMILES for 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one is CCN(CC)P1(=CCC(C)=O)OCCC(C)O1.
What is the InChIKey of 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one?
The InChIKey is FQBNUJSZBYKYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO3P/c1-5-13(6-2)17(10-8-11(3)14)15-9-7-12(4)16-17/h10,12H,5-9H2,1-4H3.
What are the key properties of 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one?
4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one has a molecular weight of 261.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one is sourced from PubChem (CID 23263743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).