(4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene

C42H70O2 — CID 73437564

IUPAC(4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene
SMILESCOC(C)(C)C/C=C/C(C)=C/CC/C(C)=C/CCC(C)CCC/C=C(C)/C=C/C=C(C)/C=C/CC(C)/C=C/CC(C)(C)OC
InChIInChI=1S/C42H70O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h15,17,19-21,23,25-27,30-32,36,39H,13-14,16,18,22,24,28-29,33-34H2,1-12H3/b23-15+,27-17+,31-19+,32-20+,35-21+,37-25+,38-26+,40-30+
InChIKeyJENINXUGWGTHBR-JXKWZVBVSA-N
MW607.02 g/mol
LogP13.02
Rot. Bonds23

About (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene

(4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene (PubChem CID 73437564) has the molecular formula C42H70O2 and a molecular weight of 607.02 g/mol. Its IUPAC name is (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene.

Molecular Properties

Compound Name(4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene
PubChem CID73437564
Molecular FormulaC42H70O2
Molecular Weight607.02 g/mol
Exact Mass606.54
IUPAC Name(4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene
SMILESCOC(C)(C)C/C=C/C(C)=C/CC/C(C)=C/CCC(C)CCC/C=C(C)/C=C/C=C(C)/C=C/CC(C)/C=C/CC(C)(C)OC
InChIInChI=1S/C42H70O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h15,17,19-21,23,25-27,30-32,36,39H,13-14,16,18,22,24,28-29,33-34H2,1-12H3/b23-15+,27-17+,31-19+,32-20+,35-21+,37-25+,38-26+,40-30+
InChIKeyJENINXUGWGTHBR-JXKWZVBVSA-N
XLogP13.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene?
The IUPAC name of (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene (CID 73437564) is (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene.
What is the SMILES notation for (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene?
The canonical SMILES for (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene is COC(C)(C)C/C=C/C(C)=C/CC/C(C)=C/CCC(C)CCC/C=C(C)/C=C/C=C(C)/C=C/CC(C)/C=C/CC(C)(C)OC.
What is the InChIKey of (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene?
The InChIKey is JENINXUGWGTHBR-JXKWZVBVSA-N. The full InChI is InChI=1S/C42H70O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h15,17,19-21,23,25-27,30-32,36,39H,13-14,16,18,22,24,28-29,33-34H2,1-12H3/b23-15+,27-17+,31-19+,32-20+,35-21+,37-25+,38-26+,40-30+.
What are the key properties of (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene?
(4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene has a molecular weight of 607.02 g/mol, XLogP of 13.02, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,10E,18E,20E,22E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,10,18,20,22,24,28-octaene is sourced from PubChem (CID 73437564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).