[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate

C12H23O8P — CID 122697879

IUPAC[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
SMILESCCC(=O)OCOP(=O)(OCOC(=O)CC)OC(C)(C)C
InChIInChI=1S/C12H23O8P/c1-6-10(13)16-8-18-21(15,20-12(3,4)5)19-9-17-11(14)7-2/h6-9H2,1-5H3
InChIKeyGXTFLGRHJMSWTI-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.76
Rot. Bonds9

About [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate

[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate (PubChem CID 122697879) has the molecular formula C12H23O8P and a molecular weight of 326.28 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
PubChem CID122697879
Molecular FormulaC12H23O8P
Molecular Weight326.28 g/mol
Exact Mass326.11
IUPAC Name[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
SMILESCCC(=O)OCOP(=O)(OCOC(=O)CC)OC(C)(C)C
InChIInChI=1S/C12H23O8P/c1-6-10(13)16-8-18-21(15,20-12(3,4)5)19-9-17-11(14)7-2/h6-9H2,1-5H3
InChIKeyGXTFLGRHJMSWTI-UHFFFAOYSA-N
XLogP2.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate
CID 168835459
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-methyl-2-(methylamino)propanoate
CID 168835460
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
[hydroxy(2-methylpropoxy)phosphoryl]oxymethyl propanoate
CID 168729162
ethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]acetate
CID 178038484
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
di(propanoyloxy)phosphoryl propanoate
CID 23615441
diethoxyphosphorylmethyl propanoate
CID 12709685
tert-butyl bis(prop-2-ynyl) phosphate
CID 134297129
(2-methyl-3-oxopentan-2-yl)oxymethyl propanoate
CID 58877449
[2,2-dimethylpropanoyloxymethoxy(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 139390399
tert-butyl propanoate;hydrobromide
CID 172778720

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate (CID 122697879) is [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate is CCC(=O)OCOP(=O)(OCOC(=O)CC)OC(C)(C)C.
What is the InChIKey of [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
The InChIKey is GXTFLGRHJMSWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O8P/c1-6-10(13)16-8-18-21(15,20-12(3,4)5)19-9-17-11(14)7-2/h6-9H2,1-5H3.
What are the key properties of [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate has a molecular weight of 326.28 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate is sourced from PubChem (CID 122697879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).