(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate

C6H12ClO5P — CID 91207807

IUPAC(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
SMILESCC(C)(CCOP(=O)(O)O)C(=O)Cl
InChIInChI=1S/C6H12ClO5P/c1-6(2,5(7)8)3-4-12-13(9,10)11/h3-4H2,1-2H3,(H2,9,10,11)
InChIKeyZXDMVYGHUDWOQJ-UHFFFAOYSA-N
MW230.58 g/mol
LogP1.28
Rot. Bonds5

About (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate

(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate (PubChem CID 91207807) has the molecular formula C6H12ClO5P and a molecular weight of 230.58 g/mol. Its IUPAC name is (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
PubChem CID91207807
Molecular FormulaC6H12ClO5P
Molecular Weight230.58 g/mol
Exact Mass230.01
IUPAC Name(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
SMILESCC(C)(CCOP(=O)(O)O)C(=O)Cl
InChIInChI=1S/C6H12ClO5P/c1-6(2,5(7)8)3-4-12-13(9,10)11/h3-4H2,1-2H3,(H2,9,10,11)
InChIKeyZXDMVYGHUDWOQJ-UHFFFAOYSA-N
XLogP1.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.58
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
CID 87462596
S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
CID 174830143
2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
CID 89410310
propyl dihydrogen phosphate;urea
CID 88818408
[3-(butylamino)-3-methylbutyl] dihydrogen phosphate
CID 58758792
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
CID 174231614
azanium 3-methylbutyl dihydrogen phosphate
CID 21149534
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
CID 141128062
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate?
The IUPAC name of (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate (CID 91207807) is (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate.
What is the SMILES notation for (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate?
The canonical SMILES for (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate is CC(C)(CCOP(=O)(O)O)C(=O)Cl.
What is the InChIKey of (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate?
The InChIKey is ZXDMVYGHUDWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO5P/c1-6(2,5(7)8)3-4-12-13(9,10)11/h3-4H2,1-2H3,(H2,9,10,11).
What are the key properties of (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate?
(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate has a molecular weight of 230.58 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate is sourced from PubChem (CID 91207807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).