[[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C25H44Cl2O14P2 — CID 10974518

IUPAC[[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(Cl)(Cl)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H44Cl2O14P2/c1-21(2,3)17(28)34-13-38-42(32,39-14-35-18(29)22(4,5)6)25(26,27)43(33,40-15-36-19(30)23(7,8)9)41-16-37-20(31)24(10,11)12/h13-16H2,1-12H3
InChIKeyDQVKNOIZHLUCMZ-UHFFFAOYSA-N
MW701.47 g/mol
LogP6.72
Rot. Bonds14

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

[[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 10974518) has the molecular formula C25H44Cl2O14P2 and a molecular weight of 701.47 g/mol. Its IUPAC name is [[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID10974518
Molecular FormulaC25H44Cl2O14P2
Molecular Weight701.47 g/mol
Exact Mass700.16
IUPAC Name[[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(Cl)(Cl)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H44Cl2O14P2/c1-21(2,3)17(28)34-13-38-42(32,39-14-35-18(29)22(4,5)6)25(26,27)43(33,40-15-36-19(30)23(7,8)9)41-16-37-20(31)24(10,11)12/h13-16H2,1-12H3
InChIKeyDQVKNOIZHLUCMZ-UHFFFAOYSA-N
XLogP6.72
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.47
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 10974518) is [[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)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)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is DQVKNOIZHLUCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44Cl2O14P2/c1-21(2,3)17(28)34-13-38-42(32,39-14-35-18(29)22(4,5)6)25(26,27)43(33,40-15-36-19(30)23(7,8)9)41-16-37-20(31)24(10,11)12/h13-16H2,1-12H3.
What are the key properties of [[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 701.47 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-dichloromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10974518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).