(3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

C33H63NO2 — CID 67517088

IUPAC(3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[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/b11-10-,14-13-/t31?,32-,33-/m0/s1
InChIKeyCHKDOIWYNITJJV-OSINGJFPSA-N
MW505.87 g/mol
LogP9.37
Rot. Bonds24

About (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

(3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (PubChem CID 67517088) has the molecular formula C33H63NO2 and a molecular weight of 505.87 g/mol. Its IUPAC name is (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
PubChem CID67517088
Molecular FormulaC33H63NO2
Molecular Weight505.87 g/mol
Exact Mass505.49
IUPAC Name(3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[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/b11-10-,14-13-/t31?,32-,33-/m0/s1
InChIKeyCHKDOIWYNITJJV-OSINGJFPSA-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 (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The IUPAC name of (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (CID 67517088) is (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.
What is the SMILES notation for (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The canonical SMILES for (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CN(C)C[C@@H]1OCCC(C)CCCC(C)C.
What is the InChIKey of (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The InChIKey is CHKDOIWYNITJJV-OSINGJFPSA-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/b11-10-,14-13-/t31?,32-,33-/m0/s1.
What are the key properties of (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
(3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine 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 (3S,4S)-3-(3,7-dimethyloctoxy)-1-methyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is sourced from PubChem (CID 67517088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).