3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol

C21H41NO — CID 134205305

IUPAC3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCCO
InChIInChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h6-7,9-10,22-23H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyUEGCLISXXOMDNL-HZJYTTRNSA-N
MW323.57 g/mol
LogP5.77
Rot. Bonds18

About 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol

3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol (PubChem CID 134205305) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol
PubChem CID134205305
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCCO
InChIInChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h6-7,9-10,22-23H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyUEGCLISXXOMDNL-HZJYTTRNSA-N
XLogP5.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol with MolForge

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Related Compounds

(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
pentadeca-6,9-dien-1-ol
CID 548865
(7Z,10Z)-hexadeca-7,10-dien-1-ol
CID 129115258
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
[[(Z)-octadec-9-enyl]amino]methanol
CID 143220768
(14Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175206596
(11Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175962679
icosa-5,8,11,14-tetraen-1-ol
CID 4282256
N'-octadeca-9,12-dienyloctadecane-1,18-diamine
CID 91564749
(3E,6E)-henicosa-3,6-dien-1-ol
CID 141187941

Frequently Asked Questions

What is the IUPAC name of 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol?
The IUPAC name of 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol (CID 134205305) is 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol?
The canonical SMILES for 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol is CCCCC/C=C\C/C=C\CCCCCCCCNCCCO.
What is the InChIKey of 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol?
The InChIKey is UEGCLISXXOMDNL-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h6-7,9-10,22-23H,2-5,8,11-21H2,1H3/b7-6-,10-9-.
What are the key properties of 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol?
3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol has a molecular weight of 323.57 g/mol, XLogP of 5.77, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol is sourced from PubChem (CID 134205305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).