decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

C112H166O50 — CID 58152866

IUPACdecakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C112H166O50/c1-33-104(24,94(134)154-45-74(114)35-144-84(124)64(4)5)55-106(26,96(136)156-47-76(116)37-146-86(126)66(8)9)57-108(28,98(138)158-49-78(118)39-148-88(128)68(12)13)59-110(30,100(140)160-51-80(120)41-150-90(130)70(16)17)61-112(32,102(142)162-53-82(122)43-152-92(132)72(20)21)62-111(31,101(141)161-52-81(121)42-151-91(131)71(18)19)60-109(29,99(139)159-50-79(119)40-149-89(129)69(14)15)58-107(27,97(137)157-48-77(117)38-147-87(127)67(10)11)56-105(25,95(135)155-46-75(115)36-145-85(125)65(6)7)54-103(22,23)93(133)153-44-73(113)34-143-83(123)63(2)3/h73-82,113-122H,2,4,6,8,10,12,14,16,18,20,33-62H2,1,3,5,7,9,11,13,15,17,19,21-32H3
InChIKeyDVSHAXDPZFLJDB-UHFFFAOYSA-N
MW2312.51 g/mol
LogP5.22
Rot. Bonds79

About decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (PubChem CID 58152866) has the molecular formula C112H166O50 and a molecular weight of 2312.51 g/mol. Its IUPAC name is decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.

Molecular Properties

Compound Namedecakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
PubChem CID58152866
Molecular FormulaC112H166O50
Molecular Weight2312.51 g/mol
Exact Mass2311.04
IUPAC Namedecakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C112H166O50/c1-33-104(24,94(134)154-45-74(114)35-144-84(124)64(4)5)55-106(26,96(136)156-47-76(116)37-146-86(126)66(8)9)57-108(28,98(138)158-49-78(118)39-148-88(128)68(12)13)59-110(30,100(140)160-51-80(120)41-150-90(130)70(16)17)61-112(32,102(142)162-53-82(122)43-152-92(132)72(20)21)62-111(31,101(141)161-52-81(121)42-151-91(131)71(18)19)60-109(29,99(139)159-50-79(119)40-149-89(129)69(14)15)58-107(27,97(137)157-48-77(117)38-147-87(127)67(10)11)56-105(25,95(135)155-46-75(115)36-145-85(125)65(6)7)54-103(22,23)93(133)153-44-73(113)34-143-83(123)63(2)3/h73-82,113-122H,2,4,6,8,10,12,14,16,18,20,33-62H2,1,3,5,7,9,11,13,15,17,19,21-32H3
InChIKeyDVSHAXDPZFLJDB-UHFFFAOYSA-N
XLogP5.22
TPSA728.30 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds79
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002312.51
LogP ≤ 55.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The IUPAC name of decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (CID 58152866) is decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.
What is the SMILES notation for decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The canonical SMILES for decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C)C(=O)OCC(O)COC(=O)C(=C)C.
What is the InChIKey of decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The InChIKey is DVSHAXDPZFLJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H166O50/c1-33-104(24,94(134)154-45-74(114)35-144-84(124)64(4)5)55-106(26,96(136)156-47-76(116)37-146-86(126)66(8)9)57-108(28,98(138)158-49-78(118)39-148-88(128)68(12)13)59-110(30,100(140)160-51-80(120)41-150-90(130)70(16)17)61-112(32,102(142)162-53-82(122)43-152-92(132)72(20)21)62-111(31,101(141)161-52-81(121)42-151-91(131)71(18)19)60-109(29,99(139)159-50-79(119)40-149-89(129)69(14)15)58-107(27,97(137)157-48-77(117)38-147-87(127)67(10)11)56-105(25,95(135)155-46-75(115)36-145-85(125)65(6)7)54-103(22,23)93(133)153-44-73(113)34-143-83(123)63(2)3/h73-82,113-122H,2,4,6,8,10,12,14,16,18,20,33-62H2,1,3,5,7,9,11,13,15,17,19,21-32H3.
What are the key properties of decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate has a molecular weight of 2312.51 g/mol, XLogP of 5.22, 79 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for decakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is sourced from PubChem (CID 58152866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).