1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate

C43H60O4 — CID 162895953

IUPAC1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3
InChIKeyKJAWBWQJDQHEDL-UHFFFAOYSA-N
MW640.95 g/mol
LogP11.86
Rot. Bonds20

About 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate

1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate (PubChem CID 162895953) has the molecular formula C43H60O4 and a molecular weight of 640.95 g/mol. Its IUPAC name is 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate.

Molecular Properties

Compound Name1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate
PubChem CID162895953
Molecular FormulaC43H60O4
Molecular Weight640.95 g/mol
Exact Mass640.45
IUPAC Name1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3
InChIKeyKJAWBWQJDQHEDL-UHFFFAOYSA-N
XLogP11.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate?
The IUPAC name of 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate (CID 162895953) is 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate.
What is the SMILES notation for 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate?
The canonical SMILES for 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate is COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate?
The InChIKey is KJAWBWQJDQHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3.
What are the key properties of 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate?
1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate has a molecular weight of 640.95 g/mol, XLogP of 11.86, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate is sourced from PubChem (CID 162895953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).