1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one

C10H19O4P — CID 121443929

IUPAC1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C10H19O4P/c1-8(2)9(11)5-15(12)13-6-10(3,4)7-14-15/h8H,5-7H2,1-4H3
InChIKeyLCQYULMBGKWJLC-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.48
Rot. Bonds3

About 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one

1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one (PubChem CID 121443929) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
PubChem CID121443929
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C10H19O4P/c1-8(2)9(11)5-15(12)13-6-10(3,4)7-14-15/h8H,5-7H2,1-4H3
InChIKeyLCQYULMBGKWJLC-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-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

Diethyl (3,3-dimethyl-2-oxobutyl)phosphonate
CID 69942
Phosphonic acid, (3-methyl-2-oxobutyl)-, diethyl ester
CID 11831018
2-Acetonyl-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorinane
CID 13902891
Diethyl (2-methyl-3-oxobutyl)phosphonate
CID 88081101
Diethyl (2-methyl-3-oxopentyl)phosphonate
CID 28165
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
CID 121443920
1-(5-Ethyl-5-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002011
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
CID 23002067
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002112
1-(5-Ethyl-5-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
CID 23002156
2,2-Dimethyl-1-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)propan-1-one
CID 23002221
(3-Methyl-2-oxobutyl)-propan-2-yloxyphosphinate
CID 59848440

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one (CID 121443929) is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one is CC(C)C(=O)CP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
The InChIKey is LCQYULMBGKWJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O4P/c1-8(2)9(11)5-15(12)13-6-10(3,4)7-14-15/h8H,5-7H2,1-4H3.
What are the key properties of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one has a molecular weight of 234.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 121443929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).