5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate

C47H51NO10 — CID 90810469

IUPAC5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(CC(C)C(=O)OCCNC(=O)OC(C)(C)C)CC(CC)C(=O)OCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C40H39NO8.C7H12O2/c1-8-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-47-38(44)35(32-34(10-3)37(43)46-28-12-9-2)31-33(4)36(42)48-30-27-41-39(45)49-40(5,6)7;1-3-5-6-9-7(8)4-2/h1,33-35H,9-10,12,27-28,30-32H2,2-7H3,(H,41,45);4H,2-3,5-6H2,1H3
InChIKeyWNMLAZSBROTPKT-UHFFFAOYSA-N
MW789.92 g/mol
LogP5.13
Rot. Bonds18

About 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate

5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate (PubChem CID 90810469) has the molecular formula C47H51NO10 and a molecular weight of 789.92 g/mol. Its IUPAC name is 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate.

Molecular Properties

Compound Name5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate
PubChem CID90810469
Molecular FormulaC47H51NO10
Molecular Weight789.92 g/mol
Exact Mass789.35
IUPAC Name5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(CC(C)C(=O)OCCNC(=O)OC(C)(C)C)CC(CC)C(=O)OCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C40H39NO8.C7H12O2/c1-8-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-47-38(44)35(32-34(10-3)37(43)46-28-12-9-2)31-33(4)36(42)48-30-27-41-39(45)49-40(5,6)7;1-3-5-6-9-7(8)4-2/h1,33-35H,9-10,12,27-28,30-32H2,2-7H3,(H,41,45);4H,2-3,5-6H2,1H3
InChIKeyWNMLAZSBROTPKT-UHFFFAOYSA-N
XLogP5.13
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate?
The IUPAC name of 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate (CID 90810469) is 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate.
What is the SMILES notation for 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate?
The canonical SMILES for 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate is C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(CC(C)C(=O)OCCNC(=O)OC(C)(C)C)CC(CC)C(=O)OCCCC.C=CC(=O)OCCCC.
What is the InChIKey of 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate?
The InChIKey is WNMLAZSBROTPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO8.C7H12O2/c1-8-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-47-38(44)35(32-34(10-3)37(43)46-28-12-9-2)31-33(4)36(42)48-30-27-41-39(45)49-40(5,6)7;1-3-5-6-9-7(8)4-2/h1,33-35H,9-10,12,27-28,30-32H2,2-7H3,(H,41,45);4H,2-3,5-6H2,1H3.
What are the key properties of 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate?
5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate has a molecular weight of 789.92 g/mol, XLogP of 5.13, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate is sourced from PubChem (CID 90810469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).