(4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene

C42H82O2 — CID 73437600

IUPAC(4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene
SMILESCOC(C)(C)C/C=C/C(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C42H82O2/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/h17,20,27,32,35-40H,13-16,18-19,21-26,28-31,33-34H2,1-12H3/b27-17+,32-20+
InChIKeyTVWNELGDRIGCDJ-PMMFSTIFSA-N
MW619.12 g/mol
LogP13.79
Rot. Bonds29

About (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene

(4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene (PubChem CID 73437600) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene.

Molecular Properties

Compound Name(4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene
PubChem CID73437600
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Name(4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene
SMILESCOC(C)(C)C/C=C/C(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C42H82O2/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/h17,20,27,32,35-40H,13-16,18-19,21-26,28-31,33-34H2,1-12H3/b27-17+,32-20+
InChIKeyTVWNELGDRIGCDJ-PMMFSTIFSA-N
XLogP13.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 513.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene?
The IUPAC name of (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene (CID 73437600) is (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene.
What is the SMILES notation for (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene?
The canonical SMILES for (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene is COC(C)(C)C/C=C/C(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)/C=C/CC(C)CCCC(C)(C)OC.
What is the InChIKey of (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene?
The InChIKey is TVWNELGDRIGCDJ-PMMFSTIFSA-N. The full InChI is InChI=1S/C42H82O2/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/h17,20,27,32,35-40H,13-16,18-19,21-26,28-31,33-34H2,1-12H3/b27-17+,32-20+.
What are the key properties of (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene?
(4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene has a molecular weight of 619.12 g/mol, XLogP of 13.79, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene is sourced from PubChem (CID 73437600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).