1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol

C26H51NO2 — CID 89128793

IUPAC1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol
SMILESCCCCC/C=C\C/C(=C\CCCCCCCCOCCC(O)CN(C)C)CC
InChIInChI=1S/C26H51NO2/c1-5-7-8-9-13-16-19-25(6-2)20-17-14-11-10-12-15-18-22-29-23-21-26(28)24-27(3)4/h13,16,20,26,28H,5-12,14-15,17-19,21-24H2,1-4H3/b16-13-,25-20-
InChIKeyHGBPLOLVRRIFRA-ZFNOJHJLSA-N
MW409.70 g/mol
LogP6.91
Rot. Bonds21

About 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol

1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol (PubChem CID 89128793) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol
PubChem CID89128793
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC Name1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol
SMILESCCCCC/C=C\C/C(=C\CCCCCCCCOCCC(O)CN(C)C)CC
InChIInChI=1S/C26H51NO2/c1-5-7-8-9-13-16-19-25(6-2)20-17-14-11-10-12-15-18-22-29-23-21-26(28)24-27(3)4/h13,16,20,26,28H,5-12,14-15,17-19,21-24H2,1-4H3/b16-13-,25-20-
InChIKeyHGBPLOLVRRIFRA-ZFNOJHJLSA-N
XLogP6.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 56.91
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'}

Analyze 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol
CID 143896610
1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol
CID 76763333
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
1-ethoxytetratriacont-25-en-17-ol
CID 123371812
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide
CID 87356589
(Z)-1-butoxyheptadec-8-ene
CID 87205101
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol?
The IUPAC name of 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol (CID 89128793) is 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol?
The canonical SMILES for 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol is CCCCC/C=C\C/C(=C\CCCCCCCCOCCC(O)CN(C)C)CC.
What is the InChIKey of 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol?
The InChIKey is HGBPLOLVRRIFRA-ZFNOJHJLSA-N. The full InChI is InChI=1S/C26H51NO2/c1-5-7-8-9-13-16-19-25(6-2)20-17-14-11-10-12-15-18-22-29-23-21-26(28)24-27(3)4/h13,16,20,26,28H,5-12,14-15,17-19,21-24H2,1-4H3/b16-13-,25-20-.
What are the key properties of 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol?
1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol has a molecular weight of 409.70 g/mol, XLogP of 6.91, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol is sourced from PubChem (CID 89128793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).