(E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene

C41H82O — CID 5326528

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

(E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene (PubChem CID 5326528) has the molecular formula C41H82O and a molecular weight of 591.11 g/mol. Its IUPAC name is (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene.

Molecular Properties

• Compound Name: (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene
• PubChem CID: 5326528
• Molecular Formula: C41H82O
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.64
• IUPAC Name: (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene
• SMILES: COC(C)(C)CCCC(C)CCCC(C)CCCC(C)CCC/C=C(\C)CCCC(C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C41H82O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h21,34,36-40H,12-20,22-33H2,1-11H3/b35-21+/t36?,37-,38?,39?,40?/m1/s1
• InChIKey: BDBFPWXSXZIJPV-XVMAKJPUSA-N
• XLogP: 14.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene?

The IUPAC name of (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene (CID 5326528) is (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene.

What is the SMILES notation for (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene?

The canonical SMILES for (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene is COC(C)(C)CCCC(C)CCCC(C)CCCC(C)CCC/C=C(\C)CCCC(C)CCC[C@H](C)CCCC(C)C.

What is the InChIKey of (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene?

The InChIKey is BDBFPWXSXZIJPV-XVMAKJPUSA-N. The full InChI is InChI=1S/C41H82O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h21,34,36-40H,12-20,22-33H2,1-11H3/b35-21+/t36?,37-,38?,39?,40?/m1/s1.

What are the key properties of (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene?

(E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene has a molecular weight of 591.11 g/mol, XLogP of 14.39, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6R)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-14-ene is sourced from PubChem (CID 5326528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).