(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine

C34H65NO2 — CID 87343629

IUPAC(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
SMILESCCC/C=C\CCCCCCCO[C@H](CN(C)C)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C34H65NO2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37-34(33-35(3)4)36-31-29-27-25-23-16-14-12-10-8-6-2/h10,12-13,15,18-19,34H,5-9,11,14,16-17,20-33H2,1-4H3/b12-10-,15-13-,19-18-/t34-/m0/s1
InChIKeyYSPATJQPVOALMV-RORALSCHSA-N
MW519.90 g/mol
LogP10.42
Rot. Bonds29

About (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine

(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine (PubChem CID 87343629) has the molecular formula C34H65NO2 and a molecular weight of 519.90 g/mol. Its IUPAC name is (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine.

Molecular Properties

Compound Name(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
PubChem CID87343629
Molecular FormulaC34H65NO2
Molecular Weight519.90 g/mol
Exact Mass519.50
IUPAC Name(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
SMILESCCC/C=C\CCCCCCCO[C@H](CN(C)C)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C34H65NO2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37-34(33-35(3)4)36-31-29-27-25-23-16-14-12-10-8-6-2/h10,12-13,15,18-19,34H,5-9,11,14,16-17,20-33H2,1-4H3/b12-10-,15-13-,19-18-/t34-/m0/s1
InChIKeyYSPATJQPVOALMV-RORALSCHSA-N
XLogP10.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine with MolForge

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Related Compounds

N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
CID 53339128
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 118095597
1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085
[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate
CID 156632776
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol
CID 76763333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
The IUPAC name of (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine (CID 87343629) is (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine.
What is the SMILES notation for (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
The canonical SMILES for (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine is CCC/C=C\CCCCCCCO[C@H](CN(C)C)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
The InChIKey is YSPATJQPVOALMV-RORALSCHSA-N. The full InChI is InChI=1S/C34H65NO2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37-34(33-35(3)4)36-31-29-27-25-23-16-14-12-10-8-6-2/h10,12-13,15,18-19,34H,5-9,11,14,16-17,20-33H2,1-4H3/b12-10-,15-13-,19-18-/t34-/m0/s1.
What are the key properties of (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine has a molecular weight of 519.90 g/mol, XLogP of 10.42, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine is sourced from PubChem (CID 87343629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).