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

C25H49NO2 — CID 143896610

IUPAC1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol
SMILESCCCCC/C=C\C/C(C)=C\CCCCCCCCOCCC(O)CN(C)C
InChIInChI=1S/C25H49NO2/c1-5-6-7-8-12-15-18-24(2)19-16-13-10-9-11-14-17-21-28-22-20-25(27)23-26(3)4/h12,15,19,25,27H,5-11,13-14,16-18,20-23H2,1-4H3/b15-12-,24-19-
InChIKeyYOMVHNQPQJMSCT-XLJZXYNESA-N
MW395.67 g/mol
LogP6.52
Rot. Bonds20

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

1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol (PubChem CID 143896610) has the molecular formula C25H49NO2 and a molecular weight of 395.67 g/mol. Its IUPAC name is 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol
PubChem CID143896610
Molecular FormulaC25H49NO2
Molecular Weight395.67 g/mol
Exact Mass395.38
IUPAC Name1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol
SMILESCCCCC/C=C\C/C(C)=C\CCCCCCCCOCCC(O)CN(C)C
InChIInChI=1S/C25H49NO2/c1-5-6-7-8-12-15-18-24(2)19-16-13-10-9-11-14-17-21-28-22-20-25(27)23-26(3)4/h12,15,19,25,27H,5-11,13-14,16-18,20-23H2,1-4H3/b15-12-,24-19-
InChIKeyYOMVHNQPQJMSCT-XLJZXYNESA-N
XLogP6.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.67
LogP ≤ 56.52
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-methyloctadeca-9,12-dienoxy]butan-2-ol with MolForge

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Related Compounds

1-(dimethylamino)-4-[(9Z,12Z)-10-ethyloctadeca-9,12-dienoxy]butan-2-ol
CID 89128793
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-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
1-ethoxytetratriacont-25-en-17-ol
CID 123371812
(Z)-1-butoxyheptadec-8-ene
CID 87205101
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
1-undec-4-enoxyundec-4-ene
CID 91358832

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol?
The IUPAC name of 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol (CID 143896610) is 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol?
The canonical SMILES for 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol is CCCCC/C=C\C/C(C)=C\CCCCCCCCOCCC(O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol?
The InChIKey is YOMVHNQPQJMSCT-XLJZXYNESA-N. The full InChI is InChI=1S/C25H49NO2/c1-5-6-7-8-12-15-18-24(2)19-16-13-10-9-11-14-17-21-28-22-20-25(27)23-26(3)4/h12,15,19,25,27H,5-11,13-14,16-18,20-23H2,1-4H3/b15-12-,24-19-.
What are the key properties of 1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol?
1-(dimethylamino)-4-[(9Z,12Z)-10-methyloctadeca-9,12-dienoxy]butan-2-ol has a molecular weight of 395.67 g/mol, XLogP of 6.52, 20 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-methyloctadeca-9,12-dienoxy]butan-2-ol is sourced from PubChem (CID 143896610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).