(3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate

C8H16O4P- — CID 59848440

IUPAC(3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate
SMILESCC(C)OP(=O)([O-])CC(=O)C(C)C
InChIInChI=1S/C8H17O4P/c1-6(2)8(9)5-13(10,11)12-7(3)4/h6-7H,5H2,1-4H3,(H,10,11)/p-1
InChIKeyDRMBLEHCNKRSCP-UHFFFAOYSA-M
MW207.19 g/mol
LogP1.19
Rot. Bonds5

About (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate

(3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate (PubChem CID 59848440) has the molecular formula C8H16O4P- and a molecular weight of 207.19 g/mol. Its IUPAC name is (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate.

Molecular Properties

Compound Name(3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate
PubChem CID59848440
Molecular FormulaC8H16O4P-
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name(3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate
SMILESCC(C)OP(=O)([O-])CC(=O)C(C)C
InChIInChI=1S/C8H17O4P/c1-6(2)8(9)5-13(10,11)12-7(3)4/h6-7H,5H2,1-4H3,(H,10,11)/p-1
InChIKeyDRMBLEHCNKRSCP-UHFFFAOYSA-M
XLogP1.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (3,3-dimethyl-2-oxobutyl)phosphonate
CID 69942
Phosphonic acid, (3-methyl-2-oxobutyl)-, diethyl ester
CID 11831018
Dimethyl (3-methyl-2-oxobutyl)phosphonate
CID 12628547
Diethyl (3-oxobutyl)phosphonate
CID 14033
Phosphonic acid, (2-methyl-1-oxopropyl)-, diethyl ester
CID 2752001
Diethyl (2-oxobutyl)phosphonate
CID 4662402
Phosphonic acid, (1-methyl-2-oxopropyl)-, diethyl ester
CID 10878355
Diethyl (2-methyl-3-oxobutan-2-yl)phosphonate
CID 14267358
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 121443929
1-Cyclopropyl-2-diethoxyphosphoryl-ethanone
CID 380811
2-Diethoxyphosphorylpentan-3-one
CID 13642670
1-Dimethoxyphosphoryl-4-methylpentan-2-one
CID 10889104

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate?
The IUPAC name of (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate (CID 59848440) is (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate.
What is the SMILES notation for (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate?
The canonical SMILES for (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate is CC(C)OP(=O)([O-])CC(=O)C(C)C.
What is the InChIKey of (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate?
The InChIKey is DRMBLEHCNKRSCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17O4P/c1-6(2)8(9)5-13(10,11)12-7(3)4/h6-7H,5H2,1-4H3,(H,10,11)/p-1.
What are the key properties of (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate?
(3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate has a molecular weight of 207.19 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxobutyl)-propan-2-yloxyphosphinate is sourced from PubChem (CID 59848440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).