(4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene

C42H76O2 — CID 155294492

IUPAC(4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene
SMILESCOC(C)(C)C/C=C/C(C)C/C=C/C(C)C/C=C/C(C)CC/C=C/C(C)CCCC(C)CCCC(C)/C=C/CC(C)(C)OC
InChIInChI=1S/C42H76O2/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/h13,16,18-21,24,28,31-32,35-40H,14-15,17,22-23,25-27,29-30,33-34H2,1-12H3/b21-13+,24-16+,28-18+,31-19+,32-20+
InChIKeyXJPWQJIPMWQRGE-QHYKHMCSSA-N
MW613.07 g/mol
LogP13.12
Rot. Bonds26

About (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene

(4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene (PubChem CID 155294492) has the molecular formula C42H76O2 and a molecular weight of 613.07 g/mol. Its IUPAC name is (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene.

Molecular Properties

Compound Name(4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene
PubChem CID155294492
Molecular FormulaC42H76O2
Molecular Weight613.07 g/mol
Exact Mass612.58
IUPAC Name(4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene
SMILESCOC(C)(C)C/C=C/C(C)C/C=C/C(C)C/C=C/C(C)CC/C=C/C(C)CCCC(C)CCCC(C)/C=C/CC(C)(C)OC
InChIInChI=1S/C42H76O2/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/h13,16,18-21,24,28,31-32,35-40H,14-15,17,22-23,25-27,29-30,33-34H2,1-12H3/b21-13+,24-16+,28-18+,31-19+,32-20+
InChIKeyXJPWQJIPMWQRGE-QHYKHMCSSA-N
XLogP13.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene?
The IUPAC name of (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene (CID 155294492) is (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene.
What is the SMILES notation for (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene?
The canonical SMILES for (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene is COC(C)(C)C/C=C/C(C)C/C=C/C(C)C/C=C/C(C)CC/C=C/C(C)CCCC(C)CCCC(C)/C=C/CC(C)(C)OC.
What is the InChIKey of (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene?
The InChIKey is XJPWQJIPMWQRGE-QHYKHMCSSA-N. The full InChI is InChI=1S/C42H76O2/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/h13,16,18-21,24,28,31-32,35-40H,14-15,17,22-23,25-27,29-30,33-34H2,1-12H3/b21-13+,24-16+,28-18+,31-19+,32-20+.
What are the key properties of (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene?
(4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene has a molecular weight of 613.07 g/mol, XLogP of 13.12, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E,17E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,8,12,17,28-pentaene is sourced from PubChem (CID 155294492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).