[chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C12H22ClO7P — CID 11427930

IUPAC[chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(Cl)OCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22ClO7P/c1-11(2,3)9(14)17-7-19-21(13,16)20-8-18-10(15)12(4,5)6/h7-8H2,1-6H3
InChIKeyMRXWWKVTUSFHQI-UHFFFAOYSA-N
MW344.73 g/mol
LogP3.46
Rot. Bonds6

About [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 11427930) has the molecular formula C12H22ClO7P and a molecular weight of 344.73 g/mol. Its IUPAC name is [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID11427930
Molecular FormulaC12H22ClO7P
Molecular Weight344.73 g/mol
Exact Mass344.08
IUPAC Name[chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(Cl)OCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22ClO7P/c1-11(2,3)9(14)17-7-19-21(13,16)20-8-18-10(15)12(4,5)6/h7-8H2,1-6H3
InChIKeyMRXWWKVTUSFHQI-UHFFFAOYSA-N
XLogP3.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 11427930) is [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(Cl)OCOC(=O)C(C)(C)C.
What is the InChIKey of [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is MRXWWKVTUSFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClO7P/c1-11(2,3)9(14)17-7-19-21(13,16)20-8-18-10(15)12(4,5)6/h7-8H2,1-6H3.
What are the key properties of [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 344.73 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11427930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).