2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol

C22H39NO — CID 6439694

IUPAC2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol
SMILESCC(C)=CCC/C(C)=C/CN(C/C=C(\C)CCC=C(C)C)CCO
InChIInChI=1S/C22H39NO/c1-19(2)9-7-11-21(5)13-15-23(17-18-24)16-14-22(6)12-8-10-20(3)4/h9-10,13-14,24H,7-8,11-12,15-18H2,1-6H3/b21-13+,22-14+
InChIKeyRWMPUGIHKQSBJI-JFMUQQRKSA-N
MW333.56 g/mol
LogP5.67
Rot. Bonds12

About 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol

2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol (PubChem CID 6439694) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol.

Molecular Properties

Compound Name2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol
PubChem CID6439694
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol
SMILESCC(C)=CCC/C(C)=C/CN(C/C=C(\C)CCC=C(C)C)CCO
InChIInChI=1S/C22H39NO/c1-19(2)9-7-11-21(5)13-15-23(17-18-24)16-14-22(6)12-8-10-20(3)4/h9-10,13-14,24H,7-8,11-12,15-18H2,1-6H3/b21-13+,22-14+
InChIKeyRWMPUGIHKQSBJI-JFMUQQRKSA-N
XLogP5.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(2-hydroxypropyl)amino]propan-2-ol
CID 5721730
1-Piperazineethanol, 4-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-E)-
CID 6448108
Piperazine, 1-(2-hydroxyethyl)-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-
CID 6446864
Ethanol,8,12-trimethyl-3,7,11-tridecatrienyl)(methyl)amino]-, (E,E)-
CID 5470377
(4E,8E)-2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5470379
2-[Bis(3,7-dimethylocta-2,6-dien-1-yl)amino]ethan-1-ol
CID 134785
1-[3,7-Dimethylocta-2,6-dienyl(2-hydroxypropyl)amino]propan-2-ol
CID 2846035
2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propan-1-ol
CID 13492912
2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-methylpropan-1-ol
CID 13492913
2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-1-ol
CID 13492914
(2E)-1-(diethylamino)-3,7-dimethylocta-2,6-dien-1-ol
CID 20185401
2-[methyl-[(2E)-octa-2,7-dienyl]amino]ethanol
CID 24764248

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
The IUPAC name of 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol (CID 6439694) is 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol.
What is the SMILES notation for 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
The canonical SMILES for 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol is CC(C)=CCC/C(C)=C/CN(C/C=C(\C)CCC=C(C)C)CCO.
What is the InChIKey of 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
The InChIKey is RWMPUGIHKQSBJI-JFMUQQRKSA-N. The full InChI is InChI=1S/C22H39NO/c1-19(2)9-7-11-21(5)13-15-23(17-18-24)16-14-22(6)12-8-10-20(3)4/h9-10,13-14,24H,7-8,11-12,15-18H2,1-6H3/b21-13+,22-14+.
What are the key properties of 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol has a molecular weight of 333.56 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol is sourced from PubChem (CID 6439694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).