(3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine

C33H63NO2 — CID 67517090

IUPAC(3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCC(C)CCCC(C)C
InChIInChI=1S/C33H63NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-32-28-34(5)29-33(32)36-27-25-31(4)24-22-23-30(2)3/h10-11,13-14,30-33H,6-9,12,15-29H2,1-5H3/t31?,32-,33-/m1/s1
InChIKeyCHKDOIWYNITJJV-HCMUIWFFSA-N
MW505.87 g/mol
LogP9.37
Rot. Bonds24

About (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine

(3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine (PubChem CID 67517090) has the molecular formula C33H63NO2 and a molecular weight of 505.87 g/mol. Its IUPAC name is (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine
PubChem CID67517090
Molecular FormulaC33H63NO2
Molecular Weight505.87 g/mol
Exact Mass505.49
IUPAC Name(3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCC(C)CCCC(C)C
InChIInChI=1S/C33H63NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-32-28-34(5)29-33(32)36-27-25-31(4)24-22-23-30(2)3/h10-11,13-14,30-33H,6-9,12,15-29H2,1-5H3/t31?,32-,33-/m1/s1
InChIKeyCHKDOIWYNITJJV-HCMUIWFFSA-N
XLogP9.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine?
The IUPAC name of (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine (CID 67517090) is (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine.
What is the SMILES notation for (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine?
The canonical SMILES for (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine is CCCCCC=CCC=CCCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCC(C)CCCC(C)C.
What is the InChIKey of (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine?
The InChIKey is CHKDOIWYNITJJV-HCMUIWFFSA-N. The full InChI is InChI=1S/C33H63NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-32-28-34(5)29-33(32)36-27-25-31(4)24-22-23-30(2)3/h10-11,13-14,30-33H,6-9,12,15-29H2,1-5H3/t31?,32-,33-/m1/s1.
What are the key properties of (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine?
(3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine has a molecular weight of 505.87 g/mol, XLogP of 9.37, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,7-dimethyloctoxy)-1-methyl-4-octadeca-9,12-dienoxypyrrolidine is sourced from PubChem (CID 67517090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).