[(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate

C36H50O2 — CID 145121897

IUPAC[(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC/C(=C/C(=C)C(=C)/C(=C\C(=C)C(=C)/C(C)=C\C(=C)C(C)(C)/C=C\C(C)C)CC)C(=C)CC
InChIInChI=1S/C36H50O2/c1-16-26(7)34(23-38-35(37)25(5)6)22-29(10)32(13)33(17-2)21-28(9)31(12)27(8)20-30(11)36(14,15)19-18-24(3)4/h18-22,24H,5,7,9-13,16-17,23H2,1-4,6,8,14-15H3/b19-18-,27-20-,33-21-,34-22-
InChIKeyUXTBZFDFMIFUSS-JTJVJRQKSA-N
MW514.79 g/mol
LogP10.30
Rot. Bonds16

About [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate

[(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate (PubChem CID 145121897) has the molecular formula C36H50O2 and a molecular weight of 514.79 g/mol. Its IUPAC name is [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate
PubChem CID145121897
Molecular FormulaC36H50O2
Molecular Weight514.79 g/mol
Exact Mass514.38
IUPAC Name[(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC/C(=C/C(=C)C(=C)/C(=C\C(=C)C(=C)/C(C)=C\C(=C)C(C)(C)/C=C\C(C)C)CC)C(=C)CC
InChIInChI=1S/C36H50O2/c1-16-26(7)34(23-38-35(37)25(5)6)22-29(10)32(13)33(17-2)21-28(9)31(12)27(8)20-30(11)36(14,15)19-18-24(3)4/h18-22,24H,5,7,9-13,16-17,23H2,1-4,6,8,14-15H3/b19-18-,27-20-,33-21-,34-22-
InChIKeyUXTBZFDFMIFUSS-JTJVJRQKSA-N
XLogP10.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate?
The IUPAC name of [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate (CID 145121897) is [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC/C(=C/C(=C)C(=C)/C(=C\C(=C)C(=C)/C(C)=C\C(=C)C(C)(C)/C=C\C(C)C)CC)C(=C)CC.
What is the InChIKey of [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate?
The InChIKey is UXTBZFDFMIFUSS-JTJVJRQKSA-N. The full InChI is InChI=1S/C36H50O2/c1-16-26(7)34(23-38-35(37)25(5)6)22-29(10)32(13)33(17-2)21-28(9)31(12)27(8)20-30(11)36(14,15)19-18-24(3)4/h18-22,24H,5,7,9-13,16-17,23H2,1-4,6,8,14-15H3/b19-18-,27-20-,33-21-,34-22-.
What are the key properties of [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate?
[(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate has a molecular weight of 514.79 g/mol, XLogP of 10.30, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6Z,10Z,14Z)-2-but-1-en-2-yl-6-ethyl-10,13,13,16-tetramethyl-4,5,8,9,12-pentamethylideneheptadeca-2,6,10,14-tetraenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145121897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).