[1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate

C11H19O13P — CID 146462683

IUPAC[1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate
SMILESCCOC(=O)OCC(OC(=O)OCC)(OC(=O)OCC)OP(=O)(O)O
InChIInChI=1S/C11H19O13P/c1-4-18-8(12)21-7-11(24-25(15,16)17,22-9(13)19-5-2)23-10(14)20-6-3/h4-7H2,1-3H3,(H2,15,16,17)
InChIKeyRZQAAIJTBCAPGP-UHFFFAOYSA-N
MW390.23 g/mol
LogP1.27
Rot. Bonds9

About [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate

[1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate (PubChem CID 146462683) has the molecular formula C11H19O13P and a molecular weight of 390.23 g/mol. Its IUPAC name is [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate.

Molecular Properties

Compound Name[1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate
PubChem CID146462683
Molecular FormulaC11H19O13P
Molecular Weight390.23 g/mol
Exact Mass390.06
IUPAC Name[1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate
SMILESCCOC(=O)OCC(OC(=O)OCC)(OC(=O)OCC)OP(=O)(O)O
InChIInChI=1S/C11H19O13P/c1-4-18-8(12)21-7-11(24-25(15,16)17,22-9(13)19-5-2)23-10(14)20-6-3/h4-7H2,1-3H3,(H2,15,16,17)
InChIKeyRZQAAIJTBCAPGP-UHFFFAOYSA-N
XLogP1.27
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
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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Related Compounds

CID 175796855
CID 175796855
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
magnesium;diethyl carbonate;hydride
CID 173249173
acetylene;diethyl carbonate
CID 87073597
tert-butyl phosphonooxymethyl carbonate
CID 89472425
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
2,2-dimethylpropyl [(2R)-2-phosphonooxybutyl] carbonate
CID 177115561
(1-ethoxycarbonyloxy-2-phenylpropan-2-yl) ethyl carbonate
CID 102005654
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
sodium;1,1-diethoxyethyl dihydrogen phosphate;hydride
CID 175400534

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate?
The IUPAC name of [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate (CID 146462683) is [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate.
What is the SMILES notation for [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate?
The canonical SMILES for [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate is CCOC(=O)OCC(OC(=O)OCC)(OC(=O)OCC)OP(=O)(O)O.
What is the InChIKey of [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate?
The InChIKey is RZQAAIJTBCAPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O13P/c1-4-18-8(12)21-7-11(24-25(15,16)17,22-9(13)19-5-2)23-10(14)20-6-3/h4-7H2,1-3H3,(H2,15,16,17).
What are the key properties of [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate?
[1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate has a molecular weight of 390.23 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(ethoxycarbonyloxy)-1-phosphonooxyethyl] ethyl carbonate is sourced from PubChem (CID 146462683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).