1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate

C42H59NO4 — CID 72566803

IUPAC1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate
SMILESCC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H59NO4/c1-11-19-33(2)22-14-23-34(3)20-12-13-21-35(4)24-15-25-36(5)26-16-27-37(6)28-17-29-38(7)32-46-40(44)39-30-18-31-43(39)41(45)47-42(8,9)10/h11-16,19-27,29,39H,17-18,28,30-32H2,1-10H3
InChIKeyZEHTVCCQFDHQIQ-UHFFFAOYSA-N
MW641.94 g/mol
LogP11.19
Rot. Bonds15

About 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 72566803) has the molecular formula C42H59NO4 and a molecular weight of 641.94 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate
PubChem CID72566803
Molecular FormulaC42H59NO4
Molecular Weight641.94 g/mol
Exact Mass641.44
IUPAC Name1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate
SMILESCC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H59NO4/c1-11-19-33(2)22-14-23-34(3)20-12-13-21-35(4)24-15-25-36(5)26-16-27-37(6)28-17-29-38(7)32-46-40(44)39-30-18-31-43(39)41(45)47-42(8,9)10/h11-16,19-27,29,39H,17-18,28,30-32H2,1-10H3
InChIKeyZEHTVCCQFDHQIQ-UHFFFAOYSA-N
XLogP11.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.94
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate (CID 72566803) is 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate is CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZEHTVCCQFDHQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59NO4/c1-11-19-33(2)22-14-23-34(3)20-12-13-21-35(4)24-15-25-36(5)26-16-27-37(6)28-17-29-38(7)32-46-40(44)39-30-18-31-43(39)41(45)47-42(8,9)10/h11-16,19-27,29,39H,17-18,28,30-32H2,1-10H3.
What are the key properties of 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 641.94 g/mol, XLogP of 11.19, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 72566803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).