2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate

C9H17O7P — CID 89410310

IUPAC2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
SMILESCC(=O)CC(C)(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C9H17O7P/c1-7(10)6-9(2,3)8(11)15-4-5-16-17(12,13)14/h4-6H2,1-3H3,(H2,12,13,14)
InChIKeyBXXIWADLHDWXCL-UHFFFAOYSA-N
MW268.20 g/mol
LogP0.64
Rot. Bonds7

About 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate

2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate (PubChem CID 89410310) has the molecular formula C9H17O7P and a molecular weight of 268.20 g/mol. Its IUPAC name is 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Name2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
PubChem CID89410310
Molecular FormulaC9H17O7P
Molecular Weight268.20 g/mol
Exact Mass268.07
IUPAC Name2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
SMILESCC(=O)CC(C)(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C9H17O7P/c1-7(10)6-9(2,3)8(11)15-4-5-16-17(12,13)14/h4-6H2,1-3H3,(H2,12,13,14)
InChIKeyBXXIWADLHDWXCL-UHFFFAOYSA-N
XLogP0.64
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-phosphonooxyethyl) carbonate
CID 87299335
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 90784070
(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
CID 91207807
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
CID 159582564
propyl dihydrogen phosphate;urea
CID 88818408
2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59991240
dihydroxy(oxo)phosphanium;2-phosphonooxyethyl 2-methylprop-2-enoate
CID 175310560
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
acetic acid;bis(2-aminoethyl dihydrogen phosphate);copper
CID 139211800
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate?
The IUPAC name of 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate (CID 89410310) is 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate.
What is the SMILES notation for 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate?
The canonical SMILES for 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate is CC(=O)CC(C)(C)C(=O)OCCOP(=O)(O)O.
What is the InChIKey of 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate?
The InChIKey is BXXIWADLHDWXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O7P/c1-7(10)6-9(2,3)8(11)15-4-5-16-17(12,13)14/h4-6H2,1-3H3,(H2,12,13,14).
What are the key properties of 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate?
2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate has a molecular weight of 268.20 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 89410310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).