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

C102H146O40 — CID 58363756

IUPACdecakis[2-(2-methylprop-2-enoyloxy)ethyl] 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)OCCOC(=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)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C102H146O40/c1-33-94(24,84(114)134-45-35-124-74(104)64(4)5)55-96(26,86(116)136-47-37-126-76(106)66(8)9)57-98(28,88(118)138-49-39-128-78(108)68(12)13)59-100(30,90(120)140-51-41-130-80(110)70(16)17)61-102(32,92(122)142-53-43-132-82(112)72(20)21)62-101(31,91(121)141-52-42-131-81(111)71(18)19)60-99(29,89(119)139-50-40-129-79(109)69(14)15)58-97(27,87(117)137-48-38-127-77(107)67(10)11)56-95(25,85(115)135-46-36-125-75(105)65(6)7)54-93(22,23)83(113)133-44-34-123-73(103)63(2)3/h2,4,6,8,10,12,14,16,18,20,33-62H2,1,3,5,7,9,11,13,15,17,19,21-32H3
InChIKeyNRVBAMSTRKETPB-UHFFFAOYSA-N
MW2012.25 g/mol
LogP11.62
Rot. Bonds69

About decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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-(2-methylprop-2-enoyloxy)ethyl] 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 58363756) has the molecular formula C102H146O40 and a molecular weight of 2012.25 g/mol. Its IUPAC name is decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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-(2-methylprop-2-enoyloxy)ethyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
PubChem CID58363756
Molecular FormulaC102H146O40
Molecular Weight2012.25 g/mol
Exact Mass2010.94
IUPAC Namedecakis[2-(2-methylprop-2-enoyloxy)ethyl] 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)OCCOC(=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)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C102H146O40/c1-33-94(24,84(114)134-45-35-124-74(104)64(4)5)55-96(26,86(116)136-47-37-126-76(106)66(8)9)57-98(28,88(118)138-49-39-128-78(108)68(12)13)59-100(30,90(120)140-51-41-130-80(110)70(16)17)61-102(32,92(122)142-53-43-132-82(112)72(20)21)62-101(31,91(121)141-52-42-131-81(111)71(18)19)60-99(29,89(119)139-50-40-129-79(109)69(14)15)58-97(27,87(117)137-48-38-127-77(107)67(10)11)56-95(25,85(115)135-46-36-125-75(105)65(6)7)54-93(22,23)83(113)133-44-34-123-73(103)63(2)3/h2,4,6,8,10,12,14,16,18,20,33-62H2,1,3,5,7,9,11,13,15,17,19,21-32H3
InChIKeyNRVBAMSTRKETPB-UHFFFAOYSA-N
XLogP11.62
TPSA526.00 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds69
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002012.25
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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

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Frequently Asked Questions

What is the IUPAC name of decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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-(2-methylprop-2-enoyloxy)ethyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (CID 58363756) is decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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-(2-methylprop-2-enoyloxy)ethyl] 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-(2-methylprop-2-enoyloxy)ethyl] 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)OCCOC(=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)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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 NRVBAMSTRKETPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H146O40/c1-33-94(24,84(114)134-45-35-124-74(104)64(4)5)55-96(26,86(116)136-47-37-126-76(106)66(8)9)57-98(28,88(118)138-49-39-128-78(108)68(12)13)59-100(30,90(120)140-51-41-130-80(110)70(16)17)61-102(32,92(122)142-53-43-132-82(112)72(20)21)62-101(31,91(121)141-52-42-131-81(111)71(18)19)60-99(29,89(119)139-50-40-129-79(109)69(14)15)58-97(27,87(117)137-48-38-127-77(107)67(10)11)56-95(25,85(115)135-46-36-125-75(105)65(6)7)54-93(22,23)83(113)133-44-34-123-73(103)63(2)3/h2,4,6,8,10,12,14,16,18,20,33-62H2,1,3,5,7,9,11,13,15,17,19,21-32H3.
What are the key properties of decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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-(2-methylprop-2-enoyloxy)ethyl] 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 2012.25 g/mol, XLogP of 11.62, 69 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for decakis[2-(2-methylprop-2-enoyloxy)ethyl] 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 58363756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).