1-(octadeca-9,12-dienylamino)propan-2-ol

C21H41NO — CID 142667488

IUPAC1-(octadeca-9,12-dienylamino)propan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCNCC(C)O
InChIInChI=1S/C21H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(2)23/h7-8,10-11,21-23H,3-6,9,12-20H2,1-2H3
InChIKeyLBSRWLSRMVIRSA-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.77
Rot. Bonds17

About 1-(octadeca-9,12-dienylamino)propan-2-ol

1-(octadeca-9,12-dienylamino)propan-2-ol (PubChem CID 142667488) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-(octadeca-9,12-dienylamino)propan-2-ol.

Molecular Properties

Compound Name1-(octadeca-9,12-dienylamino)propan-2-ol
PubChem CID142667488
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name1-(octadeca-9,12-dienylamino)propan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCNCC(C)O
InChIInChI=1S/C21H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(2)23/h7-8,10-11,21-23H,3-6,9,12-20H2,1-2H3
InChIKeyLBSRWLSRMVIRSA-UHFFFAOYSA-N
XLogP5.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(octadeca-9,12-dienylamino)propan-2-ol?
The IUPAC name of 1-(octadeca-9,12-dienylamino)propan-2-ol (CID 142667488) is 1-(octadeca-9,12-dienylamino)propan-2-ol.
What is the SMILES notation for 1-(octadeca-9,12-dienylamino)propan-2-ol?
The canonical SMILES for 1-(octadeca-9,12-dienylamino)propan-2-ol is CCCCCC=CCC=CCCCCCCCCNCC(C)O.
What is the InChIKey of 1-(octadeca-9,12-dienylamino)propan-2-ol?
The InChIKey is LBSRWLSRMVIRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(2)23/h7-8,10-11,21-23H,3-6,9,12-20H2,1-2H3.
What are the key properties of 1-(octadeca-9,12-dienylamino)propan-2-ol?
1-(octadeca-9,12-dienylamino)propan-2-ol has a molecular weight of 323.57 g/mol, XLogP of 5.77, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octadeca-9,12-dienylamino)propan-2-ol is sourced from PubChem (CID 142667488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).