[(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate

C42H60O2 — CID 20831113

IUPAC[(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate
SMILESCC(=O)OCC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C
InChIInChI=1S/C42H60O2/c1-34(2)19-13-22-37(6)25-16-28-39(8)27-15-24-36(5)21-11-12-31-42(33-44-41(10)43)32-18-30-40(9)29-17-26-38(7)23-14-20-35(3)4/h11-12,15-19,21,24-32,35H,13-14,20,22-23,33H2,1-10H3/b12-11+,24-15+,28-16+,29-17+,32-18+,36-21+,37-25+,38-26+,39-27+,40-30+,42-31-
InChIKeyXTZGZLJGDUYXHA-FCBWOSAFSA-N
MW596.94 g/mol
LogP12.56
Rot. Bonds19

About [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate

[(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate (PubChem CID 20831113) has the molecular formula C42H60O2 and a molecular weight of 596.94 g/mol. Its IUPAC name is [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate.

Molecular Properties

Compound Name[(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate
PubChem CID20831113
Molecular FormulaC42H60O2
Molecular Weight596.94 g/mol
Exact Mass596.46
IUPAC Name[(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate
SMILESCC(=O)OCC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C
InChIInChI=1S/C42H60O2/c1-34(2)19-13-22-37(6)25-16-28-39(8)27-15-24-36(5)21-11-12-31-42(33-44-41(10)43)32-18-30-40(9)29-17-26-38(7)23-14-20-35(3)4/h11-12,15-19,21,24-32,35H,13-14,20,22-23,33H2,1-10H3/b12-11+,24-15+,28-16+,29-17+,32-18+,36-21+,37-25+,38-26+,39-27+,40-30+,42-31-
InChIKeyXTZGZLJGDUYXHA-FCBWOSAFSA-N
XLogP12.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate?
The IUPAC name of [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate (CID 20831113) is [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate.
What is the SMILES notation for [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate?
The canonical SMILES for [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate is CC(=O)OCC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C.
What is the InChIKey of [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate?
The InChIKey is XTZGZLJGDUYXHA-FCBWOSAFSA-N. The full InChI is InChI=1S/C42H60O2/c1-34(2)19-13-22-37(6)25-16-28-39(8)27-15-24-36(5)21-11-12-31-42(33-44-41(10)43)32-18-30-40(9)29-17-26-38(7)23-14-20-35(3)4/h11-12,15-19,21,24-32,35H,13-14,20,22-23,33H2,1-10H3/b12-11+,24-15+,28-16+,29-17+,32-18+,36-21+,37-25+,38-26+,39-27+,40-30+,42-31-.
What are the key properties of [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate?
[(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate has a molecular weight of 596.94 g/mol, XLogP of 12.56, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate is sourced from PubChem (CID 20831113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).