methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

C31H42O2 — CID 6437322

IUPACmethyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
InChIInChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17+,28-19+
InChIKeyWWGLUXSMFKKERG-DWQDKMGGSA-N
MW446.68 g/mol
LogP8.70
Rot. Bonds9

About methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate (PubChem CID 6437322) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
PubChem CID6437322
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Namemethyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
InChIInChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17+,28-19+
InChIKeyWWGLUXSMFKKERG-DWQDKMGGSA-N
XLogP8.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The IUPAC name of methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate (CID 6437322) is methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate.
What is the SMILES notation for methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The canonical SMILES for methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate is COC(=O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C.
What is the InChIKey of methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The InChIKey is WWGLUXSMFKKERG-DWQDKMGGSA-N. The full InChI is InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17+,28-19+.
What are the key properties of methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate has a molecular weight of 446.68 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate is sourced from PubChem (CID 6437322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).