1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol

C24H47NO2 — CID 76763333

IUPAC1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOCCC(O)CN(C)C
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-22-20-24(26)23-25(2)3/h8-9,11-12,24,26H,4-7,10,13-23H2,1-3H3
InChIKeyPAZKDECNAOLZDY-UHFFFAOYSA-N
MW381.65 g/mol
LogP6.13
Rot. Bonds20

About 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol

1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol (PubChem CID 76763333) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol
PubChem CID76763333
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOCCC(O)CN(C)C
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-22-20-24(26)23-25(2)3/h8-9,11-12,24,26H,4-7,10,13-23H2,1-3H3
InChIKeyPAZKDECNAOLZDY-UHFFFAOYSA-N
XLogP6.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
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-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol
CID 89128793
1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol
CID 143896610
1-(dimethylamino)-3-[(Z)-nonadec-10-enoxy]propan-2-ol
CID 89311398
(Z)-1-(dimethylamino)icos-11-en-2-ol
CID 90344729
(Z,3R)-1-butoxytetradec-7-en-3-ol
CID 164718486
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
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
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine
CID 140829721
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol?
The IUPAC name of 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol (CID 76763333) is 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol?
The canonical SMILES for 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol is CCCCCC=CCC=CCCCCCCCCOCCC(O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol?
The InChIKey is PAZKDECNAOLZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-22-20-24(26)23-25(2)3/h8-9,11-12,24,26H,4-7,10,13-23H2,1-3H3.
What are the key properties of 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol?
1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol has a molecular weight of 381.65 g/mol, XLogP of 6.13, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol is sourced from PubChem (CID 76763333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).