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

C20H38O12P2 — CID 57251683

IUPAC1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(P(=O)(O)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O12P2/c1-14(33(24,25)30-11-27-15(21)18(2,3)4)34(26,31-12-28-16(22)19(5,6)7)32-13-29-17(23)20(8,9)10/h14H,11-13H2,1-10H3,(H,24,25)
InChIKeyXTUNPJQKTNXBME-UHFFFAOYSA-N
MW532.46 g/mol
LogP4.40
Rot. Bonds11

About 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 57251683) has the molecular formula C20H38O12P2 and a molecular weight of 532.46 g/mol. Its IUPAC name is 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID57251683
Molecular FormulaC20H38O12P2
Molecular Weight532.46 g/mol
Exact Mass532.18
IUPAC Name1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(P(=O)(O)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O12P2/c1-14(33(24,25)30-11-27-15(21)18(2,3)4)34(26,31-12-28-16(22)19(5,6)7)32-13-29-17(23)20(8,9)10/h14H,11-13H2,1-10H3,(H,24,25)
InChIKeyXTUNPJQKTNXBME-UHFFFAOYSA-N
XLogP4.40
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 57251683) is 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(P(=O)(O)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is XTUNPJQKTNXBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O12P2/c1-14(33(24,25)30-11-27-15(21)18(2,3)4)34(26,31-12-28-16(22)19(5,6)7)32-13-29-17(23)20(8,9)10/h14H,11-13H2,1-10H3,(H,24,25).
What are the key properties of 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 532.46 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 57251683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).