[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate

C25H46O12P2 — CID 154703347

IUPAC[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(CP(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H46O12P2/c1-22(2,3)18(26)30-13-34-38(35-14-31-19(27)23(4,5)6)17-39(36-15-32-20(28)24(7,8)9)37-16-33-21(29)25(10,11)12/h13-17H2,1-12H3
InChIKeyLKNOKFOQULRRKA-UHFFFAOYSA-N
MW600.58 g/mol
LogP5.82
Rot. Bonds14

About [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate

[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 154703347) has the molecular formula C25H46O12P2 and a molecular weight of 600.58 g/mol. Its IUPAC name is [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID154703347
Molecular FormulaC25H46O12P2
Molecular Weight600.58 g/mol
Exact Mass600.25
IUPAC Name[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(CP(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H46O12P2/c1-22(2,3)18(26)30-13-34-38(35-14-31-19(27)23(4,5)6)17-39(36-15-32-20(28)24(7,8)9)37-16-33-21(29)25(10,11)12/h13-17H2,1-12H3
InChIKeyLKNOKFOQULRRKA-UHFFFAOYSA-N
XLogP5.82
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
propoxymethyl 2,2-dimethylpropanoate
CID 89008018
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate
CID 118203169
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
aminooxymethyl 2,2-dimethylpropanoate;1,1-diethylhydrazine
CID 145424099
(3,3-dimethyl-2-oxobutyl) 2,2-dimethylpropanoate
CID 10035882
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373

Frequently Asked Questions

What is the IUPAC name of [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate (CID 154703347) is [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(CP(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)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is LKNOKFOQULRRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O12P2/c1-22(2,3)18(26)30-13-34-38(35-14-31-19(27)23(4,5)6)17-39(36-15-32-20(28)24(7,8)9)37-16-33-21(29)25(10,11)12/h13-17H2,1-12H3.
What are the key properties of [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 600.58 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 154703347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).