(E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene

C42H84O2 — CID 73437573

IUPAC(E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene
SMILESCOC(C)(C)C/C=C/C(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)OC
InChIInChI=1S/C42H84O2/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/h19,31,35-40H,13-18,20-30,32-34H2,1-12H3/b31-19+
InChIKeyBWFHJPKOWHEQOJ-ZCTHSVRISA-N
MW621.13 g/mol
LogP14.01
Rot. Bonds30

About (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene

(E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene (PubChem CID 73437573) has the molecular formula C42H84O2 and a molecular weight of 621.13 g/mol. Its IUPAC name is (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene.

Molecular Properties

Compound Name(E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene
PubChem CID73437573
Molecular FormulaC42H84O2
Molecular Weight621.13 g/mol
Exact Mass620.65
IUPAC Name(E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene
SMILESCOC(C)(C)C/C=C/C(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)OC
InChIInChI=1S/C42H84O2/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/h19,31,35-40H,13-18,20-30,32-34H2,1-12H3/b31-19+
InChIKeyBWFHJPKOWHEQOJ-ZCTHSVRISA-N
XLogP14.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 514.01
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 (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene?
The IUPAC name of (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene (CID 73437573) is (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene.
What is the SMILES notation for (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene?
The canonical SMILES for (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene is COC(C)(C)C/C=C/C(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)OC.
What is the InChIKey of (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene?
The InChIKey is BWFHJPKOWHEQOJ-ZCTHSVRISA-N. The full InChI is InChI=1S/C42H84O2/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/h19,31,35-40H,13-18,20-30,32-34H2,1-12H3/b31-19+.
What are the key properties of (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene?
(E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene has a molecular weight of 621.13 g/mol, XLogP of 14.01, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene is sourced from PubChem (CID 73437573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).