ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate

C22H42O20 — CID 89096209

IUPACethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate
SMILESC=COC(=O)OCC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(C)O
InChIInChI=1S/C22H42O20/c1-3-41-22(40)42-4-6(24)8(26)10(28)12(30)14(32)16(34)18(36)20(38)21(39)19(37)17(35)15(33)13(31)11(29)9(27)7(25)5(2)23/h3,5-21,23-39H,1,4H2,2H3
InChIKeyZDSVKHIGDNMLES-UHFFFAOYSA-N
MW626.56 g/mol
LogP-9.56
Rot. Bonds19

About ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate

ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate (PubChem CID 89096209) has the molecular formula C22H42O20 and a molecular weight of 626.56 g/mol. Its IUPAC name is ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate.

Molecular Properties

Compound Nameethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate
PubChem CID89096209
Molecular FormulaC22H42O20
Molecular Weight626.56 g/mol
Exact Mass626.23
IUPAC Nameethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate
SMILESC=COC(=O)OCC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(C)O
InChIInChI=1S/C22H42O20/c1-3-41-22(40)42-4-6(24)8(26)10(28)12(30)14(32)16(34)18(36)20(38)21(39)19(37)17(35)15(33)13(31)11(29)9(27)7(25)5(2)23/h3,5-21,23-39H,1,4H2,2H3
InChIKeyZDSVKHIGDNMLES-UHFFFAOYSA-N
XLogP-9.56
TPSA379.44 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 5-9.56
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate?
The IUPAC name of ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate (CID 89096209) is ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate.
What is the SMILES notation for ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate?
The canonical SMILES for ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate is C=COC(=O)OCC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(C)O.
What is the InChIKey of ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate?
The InChIKey is ZDSVKHIGDNMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O20/c1-3-41-22(40)42-4-6(24)8(26)10(28)12(30)14(32)16(34)18(36)20(38)21(39)19(37)17(35)15(33)13(31)11(29)9(27)7(25)5(2)23/h3,5-21,23-39H,1,4H2,2H3.
What are the key properties of ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate?
ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate has a molecular weight of 626.56 g/mol, XLogP of -9.56, 19 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate is sourced from PubChem (CID 89096209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).