tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate

C21H36O13 — CID 159467654

IUPACtert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate
SMILESCCC(=O)COC(=O)OCCOC(=O)OC(C)(C)C.COC(=O)OCCOC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O7.C9H16O6/c1-5-9(13)8-18-10(14)16-6-7-17-11(15)19-12(2,3)4;1-9(2,3)15-8(11)14-6-5-13-7(10)12-4/h5-8H2,1-4H3;5-6H2,1-4H3
InChIKeyLVJWHDACLXNLPY-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.79
Rot. Bonds9

About tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate

tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate (PubChem CID 159467654) has the molecular formula C21H36O13 and a molecular weight of 496.51 g/mol. Its IUPAC name is tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate.

Molecular Properties

Compound Nametert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate
PubChem CID159467654
Molecular FormulaC21H36O13
Molecular Weight496.51 g/mol
Exact Mass496.22
IUPAC Nametert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate
SMILESCCC(=O)COC(=O)OCCOC(=O)OC(C)(C)C.COC(=O)OCCOC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O7.C9H16O6/c1-5-9(13)8-18-10(14)16-6-7-17-11(15)19-12(2,3)4;1-9(2,3)15-8(11)14-6-5-13-7(10)12-4/h5-8H2,1-4H3;5-6H2,1-4H3
InChIKeyLVJWHDACLXNLPY-UHFFFAOYSA-N
XLogP3.79
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate?
The IUPAC name of tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate (CID 159467654) is tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate.
What is the SMILES notation for tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate?
The canonical SMILES for tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate is CCC(=O)COC(=O)OCCOC(=O)OC(C)(C)C.COC(=O)OCCOC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate?
The InChIKey is LVJWHDACLXNLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7.C9H16O6/c1-5-9(13)8-18-10(14)16-6-7-17-11(15)19-12(2,3)4;1-9(2,3)15-8(11)14-6-5-13-7(10)12-4/h5-8H2,1-4H3;5-6H2,1-4H3.
What are the key properties of tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate?
tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate has a molecular weight of 496.51 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxycarbonyloxyethyl carbonate;tert-butyl 2-(2-oxobutoxycarbonyloxy)ethyl carbonate is sourced from PubChem (CID 159467654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).