propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate

C11H23O4P — CID 88542564

IUPACpropan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate
SMILESCC(C)OC(=O)C(C)(C)C(C)OP(C)(C)=O
InChIInChI=1S/C11H23O4P/c1-8(2)14-10(12)11(4,5)9(3)15-16(6,7)13/h8-9H,1-7H3
InChIKeyHWHRKTMGKSZHBY-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.91
Rot. Bonds5

About propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate

propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate (PubChem CID 88542564) has the molecular formula C11H23O4P and a molecular weight of 250.27 g/mol. Its IUPAC name is propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate
PubChem CID88542564
Molecular FormulaC11H23O4P
Molecular Weight250.27 g/mol
Exact Mass250.13
IUPAC Namepropan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate
SMILESCC(C)OC(=O)C(C)(C)C(C)OP(C)(C)=O
InChIInChI=1S/C11H23O4P/c1-8(2)14-10(12)11(4,5)9(3)15-16(6,7)13/h8-9H,1-7H3
InChIKeyHWHRKTMGKSZHBY-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.91
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

2-dimethylphosphoryloxy-1,1,1-trifluoropropane
CID 87666896
2-dimethylphosphoryloxypropane
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propan-2-yl 2,2,2-tribromoacetate
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CID 123998994
propan-2-yl 2-amino-2,3-dimethylbutanoate
CID 18780772
1-dimethylphosphoryloxyethanol
CID 90318044
propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
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methane;propan-2-yl 2-methyl-2-(methylamino)propanoate
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2-hydroxy-2-methylpropanoic acid;propan-2-ol;propan-2-yl 2-hydroxy-2-methylpropanoate
CID 159782312

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate?
The IUPAC name of propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate (CID 88542564) is propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate.
What is the SMILES notation for propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate?
The canonical SMILES for propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate is CC(C)OC(=O)C(C)(C)C(C)OP(C)(C)=O.
What is the InChIKey of propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate?
The InChIKey is HWHRKTMGKSZHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O4P/c1-8(2)14-10(12)11(4,5)9(3)15-16(6,7)13/h8-9H,1-7H3.
What are the key properties of propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate?
propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate has a molecular weight of 250.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-dimethylphosphoryloxy-2,2-dimethylbutanoate is sourced from PubChem (CID 88542564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).