1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene

C40H46 — CID 23425083

IUPAC1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene
SMILESC/C(C#Cc1c(C)ccc(C)c1C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C)c(C)c1C
InChIInChI=1S/C40H46/c1-29(17-13-19-31(3)21-26-39-27-25-33(5)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-28-40-35(7)24-23-34(6)37(40)9/h11-21,23-27H,1-10H3/b12-11+,17-13+,18-14+,26-21+,29-15+,30-16+,31-19+,32-20+
InChIKeyOEQFLLIFMSPFLN-TWVJERRRSA-N
MW526.81 g/mol
LogP11.06
Rot. Bonds8

About 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene

1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene (PubChem CID 23425083) has the molecular formula C40H46 and a molecular weight of 526.81 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene
PubChem CID23425083
Molecular FormulaC40H46
Molecular Weight526.81 g/mol
Exact Mass526.36
IUPAC Name1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene
SMILESC/C(C#Cc1c(C)ccc(C)c1C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C)c(C)c1C
InChIInChI=1S/C40H46/c1-29(17-13-19-31(3)21-26-39-27-25-33(5)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-28-40-35(7)24-23-34(6)37(40)9/h11-21,23-27H,1-10H3/b12-11+,17-13+,18-14+,26-21+,29-15+,30-16+,31-19+,32-20+
InChIKeyOEQFLLIFMSPFLN-TWVJERRRSA-N
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene?
The IUPAC name of 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene (CID 23425083) is 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene.
What is the SMILES notation for 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene?
The canonical SMILES for 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene is C/C(C#Cc1c(C)ccc(C)c1C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene?
The InChIKey is OEQFLLIFMSPFLN-TWVJERRRSA-N. The full InChI is InChI=1S/C40H46/c1-29(17-13-19-31(3)21-26-39-27-25-33(5)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-28-40-35(7)24-23-34(6)37(40)9/h11-21,23-27H,1-10H3/b12-11+,17-13+,18-14+,26-21+,29-15+,30-16+,31-19+,32-20+.
What are the key properties of 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene?
1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene has a molecular weight of 526.81 g/mol, XLogP of 11.06, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene is sourced from PubChem (CID 23425083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).