1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol

C12H23NO — CID 87095793

IUPAC1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol
SMILESC/C=C/C/C=C/CCN(CC)C(C)O
InChIInChI=1S/C12H23NO/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h4,6,8-9,12,14H,5,7,10-11H2,1-3H3/b6-4+,9-8+
InChIKeyZGTRNYUQUPHGQV-ICNYKPIKSA-N
MW197.32 g/mol
LogP2.56
Rot. Bonds7

About 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol

1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol (PubChem CID 87095793) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol.

Molecular Properties

Compound Name1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol
PubChem CID87095793
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol
SMILESC/C=C/C/C=C/CCN(CC)C(C)O
InChIInChI=1S/C12H23NO/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h4,6,8-9,12,14H,5,7,10-11H2,1-3H3/b6-4+,9-8+
InChIKeyZGTRNYUQUPHGQV-ICNYKPIKSA-N
XLogP2.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol 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

But-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 15029185
1-(3,6-dihydro-2H-pyridin-1-yl)ethanol
CID 17977140
3-(2,5-Dimethyl-2,5-dihydropyrrol-1-yl)propan-1-ol
CID 17980514
2-[bis[(E)-hex-3-enyl]amino]ethanol
CID 20336956
3-(3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
CID 20392020
2-[methyl-[(2E)-octa-2,7-dienyl]amino]ethanol
CID 24764248
2-[Bis(hex-3-enyl)amino]ethanol
CID 54039173
(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)methanol
CID 54290957
Tris(hex-2-enyl)-(1-hydroxyethyl)azanium
CID 57017199
2-Hydroxyethyl-tris(pent-2-enyl)azanium
CID 57160331
2-[[(E)-4,4-dimethylpent-2-enyl]-methylamino]ethanol
CID 58223245
ethyl-(2-hydroxyethyl)-methyl-[(Z)-pent-2-enyl]azanium
CID 59873879

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol?
The IUPAC name of 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol (CID 87095793) is 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol.
What is the SMILES notation for 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol?
The canonical SMILES for 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol is C/C=C/C/C=C/CCN(CC)C(C)O.
What is the InChIKey of 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol?
The InChIKey is ZGTRNYUQUPHGQV-ICNYKPIKSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h4,6,8-9,12,14H,5,7,10-11H2,1-3H3/b6-4+,9-8+.
What are the key properties of 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol?
1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol has a molecular weight of 197.32 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[(3E,6E)-octa-3,6-dienyl]amino]ethanol is sourced from PubChem (CID 87095793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).