[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C19H34Cl2O12P2 — CID 10372194

IUPAC[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(Cl)(Cl)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C19H34Cl2O12P2/c1-16(2,3)13(22)28-10-31-34(25,26)19(20,21)35(27,32-11-29-14(23)17(4,5)6)33-12-30-15(24)18(7,8)9/h10-12H2,1-9H3,(H,25,26)
InChIKeyQTKOFIRUVOWHOA-UHFFFAOYSA-N
MW587.32 g/mol
LogP5.14
Rot. Bonds11

About [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 10372194) has the molecular formula C19H34Cl2O12P2 and a molecular weight of 587.32 g/mol. Its IUPAC name is [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID10372194
Molecular FormulaC19H34Cl2O12P2
Molecular Weight587.32 g/mol
Exact Mass586.09
IUPAC Name[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(Cl)(Cl)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C19H34Cl2O12P2/c1-16(2,3)13(22)28-10-31-34(25,26)19(20,21)35(27,32-11-29-14(23)17(4,5)6)33-12-30-15(24)18(7,8)9/h10-12H2,1-9H3,(H,25,26)
InChIKeyQTKOFIRUVOWHOA-UHFFFAOYSA-N
XLogP5.14
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.32
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 10372194) is [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(Cl)(Cl)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is QTKOFIRUVOWHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34Cl2O12P2/c1-16(2,3)13(22)28-10-31-34(25,26)19(20,21)35(27,32-11-29-14(23)17(4,5)6)33-12-30-15(24)18(7,8)9/h10-12H2,1-9H3,(H,25,26).
What are the key properties of [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 587.32 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 10372194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).