1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate

C27H44O21 — CID 153455041

IUPAC1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate
SMILESCCC(O)COC(=O)OCCOC(=O)OCC(COC(=O)OCCOC(=O)OCC(O)CC)OC(=O)OCCOC(=O)OCC(O)CC
InChIInChI=1S/C27H44O21/c1-4-18(28)13-43-22(31)37-7-9-40-25(34)46-16-21(48-27(36)42-12-11-39-24(33)45-15-20(30)6-3)17-47-26(35)41-10-8-38-23(32)44-14-19(29)5-2/h18-21,28-30H,4-17H2,1-3H3
InChIKeyVUTZRVNYLKQIBS-UHFFFAOYSA-N
MW704.63 g/mol
LogP1.59
Rot. Bonds23

About 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate

1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate (PubChem CID 153455041) has the molecular formula C27H44O21 and a molecular weight of 704.63 g/mol. Its IUPAC name is 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate.

Molecular Properties

Compound Name1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate
PubChem CID153455041
Molecular FormulaC27H44O21
Molecular Weight704.63 g/mol
Exact Mass704.24
IUPAC Name1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate
SMILESCCC(O)COC(=O)OCCOC(=O)OCC(COC(=O)OCCOC(=O)OCC(O)CC)OC(=O)OCCOC(=O)OCC(O)CC
InChIInChI=1S/C27H44O21/c1-4-18(28)13-43-22(31)37-7-9-40-25(34)46-16-21(48-27(36)42-12-11-39-24(33)45-15-20(30)6-3)17-47-26(35)41-10-8-38-23(32)44-14-19(29)5-2/h18-21,28-30H,4-17H2,1-3H3
InChIKeyVUTZRVNYLKQIBS-UHFFFAOYSA-N
XLogP1.59
TPSA273.87 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.63
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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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Related Compounds

1-[1-[2-[3-Hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropoxycarbonyloxy]-3-methoxypropan-2-yl]oxypropan-2-yl acetate
CID 18965869
2-[3-Hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate
CID 18965870
1-(2-Hydroxyethoxycarbonyloxy)propan-2-yl 2-hydroxyethyl carbonate
CID 19878865
1-(2,3-Dihydroxypropoxycarbonyloxy)propan-2-yl 2,3-dihydroxypropyl carbonate
CID 20495955
2-[2-[3-[2-(2-Acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate
CID 20674352
Carboxy 2-[2-(2,3-dihydroxybutoxymethoxy)ethoxycarbonyloxymethoxy]ethoxycarbonyloxycarbonyl carbonate
CID 21320380
Diethyl carbonate;propane-1,2,3-triol
CID 21433129
Carboxy 2,3-dihydroxybutoxycarbonyl carbonate
CID 23345486
Bis(3-hydroxypentan-2-yl) carbonate
CID 23528364
Bis(2-hydroxybutyl) carbonate
CID 54160740
2,2-Dibutoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 56990039
3-(4,4-Dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol
CID 57291363

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate?
The IUPAC name of 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate (CID 153455041) is 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate.
What is the SMILES notation for 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate?
The canonical SMILES for 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate is CCC(O)COC(=O)OCCOC(=O)OCC(COC(=O)OCCOC(=O)OCC(O)CC)OC(=O)OCCOC(=O)OCC(O)CC.
What is the InChIKey of 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate?
The InChIKey is VUTZRVNYLKQIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O21/c1-4-18(28)13-43-22(31)37-7-9-40-25(34)46-16-21(48-27(36)42-12-11-39-24(33)45-15-20(30)6-3)17-47-26(35)41-10-8-38-23(32)44-14-19(29)5-2/h18-21,28-30H,4-17H2,1-3H3.
What are the key properties of 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate?
1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate has a molecular weight of 704.63 g/mol, XLogP of 1.59, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate is sourced from PubChem (CID 153455041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).