1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine

C43H79NO2 — CID 44518310

IUPAC1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CCN1CCC1)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C43H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-45-42-43(36-39-44-37-35-38-44)46-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
InChIKeyOIHDREAVPPMJMM-WVZYQCMWSA-N
MW642.11 g/mol
LogP13.11
Rot. Bonds36

About 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine

1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine (PubChem CID 44518310) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine.

Molecular Properties

Compound Name1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
PubChem CID44518310
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CCN1CCC1)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C43H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-45-42-43(36-39-44-37-35-38-44)46-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
InChIKeyOIHDREAVPPMJMM-WVZYQCMWSA-N
XLogP13.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 513.11
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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Related Compounds

1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
CID 68663182
1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine
CID 70904795
1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine
CID 44515890
1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine
CID 89486210
N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 68661444
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine
CID 68662455
1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine?
The IUPAC name of 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine (CID 44518310) is 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine.
What is the SMILES notation for 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine?
The canonical SMILES for 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine is CCCCC/C=C/C/C=C/CCCCCCCCOCC(CCN1CCC1)OCCCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine?
The InChIKey is OIHDREAVPPMJMM-WVZYQCMWSA-N. The full InChI is InChI=1S/C43H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-45-42-43(36-39-44-37-35-38-44)46-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+.
What are the key properties of 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine?
1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine has a molecular weight of 642.11 g/mol, XLogP of 13.11, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine is sourced from PubChem (CID 44518310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).