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

C25H46O14P2 — CID 11767374

IUPAC[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H46O14P2/c1-22(2,3)18(26)32-13-36-40(30,37-14-33-19(27)23(4,5)6)17-41(31,38-15-34-20(28)24(7,8)9)39-16-35-21(29)25(10,11)12/h13-17H2,1-12H3
InChIKeyUNXRGZHZKHCCJB-UHFFFAOYSA-N
MW632.58 g/mol
LogP5.58
Rot. Bonds14

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

[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 11767374) has the molecular formula C25H46O14P2 and a molecular weight of 632.58 g/mol. Its IUPAC name is [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID11767374
Molecular FormulaC25H46O14P2
Molecular Weight632.58 g/mol
Exact Mass632.24
IUPAC Name[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H46O14P2/c1-22(2,3)18(26)32-13-36-40(30,37-14-33-19(27)23(4,5)6)17-41(31,38-15-34-20(28)24(7,8)9)39-16-35-21(29)25(10,11)12/h13-17H2,1-12H3
InChIKeyUNXRGZHZKHCCJB-UHFFFAOYSA-N
XLogP5.58
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 11767374) is [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is UNXRGZHZKHCCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O14P2/c1-22(2,3)18(26)32-13-36-40(30,37-14-33-19(27)23(4,5)6)17-41(31,38-15-34-20(28)24(7,8)9)39-16-35-21(29)25(10,11)12/h13-17H2,1-12H3.
What are the key properties of [bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 632.58 g/mol, XLogP of 5.58, 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)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11767374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).