4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol

C24H47NO2 — CID 87202784

IUPAC4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CC(C)O)N(C)C
InChIInChI=1S/C24H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24(25(3)4)22-23(2)26/h9-10,12-13,23-24,26H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-
InChIKeyCBAKBLURXXHXSA-UTJQPWESSA-N
MW381.65 g/mol
LogP6.48
Rot. Bonds19

About 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol

4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol (PubChem CID 87202784) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol.

Molecular Properties

Compound Name4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol
PubChem CID87202784
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CC(C)O)N(C)C
InChIInChI=1S/C24H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24(25(3)4)22-23(2)26/h9-10,12-13,23-24,26H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-
InChIKeyCBAKBLURXXHXSA-UTJQPWESSA-N
XLogP6.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 56.48
H-Bond Donors ≤ 51
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'}

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Related Compounds

N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 118095597
(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
CID 165381298
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol?
The IUPAC name of 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol (CID 87202784) is 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol?
The canonical SMILES for 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol is CCCCC/C=C\C/C=C\CCCCCCCCOC(CC(C)O)N(C)C.
What is the InChIKey of 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol?
The InChIKey is CBAKBLURXXHXSA-UTJQPWESSA-N. The full InChI is InChI=1S/C24H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24(25(3)4)22-23(2)26/h9-10,12-13,23-24,26H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-.
What are the key properties of 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol?
4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol has a molecular weight of 381.65 g/mol, XLogP of 6.48, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol is sourced from PubChem (CID 87202784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).