1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol

C12H23NO — CID 87091915

IUPAC1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol
SMILESC=CCCC/C=C/CN(CC)C(C)O
InChIInChI=1S/C12H23NO/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h4,9-10,12,14H,1,5-8,11H2,2-3H3/b10-9+
InChIKeyQSZRSJGLWOIKAF-MDZDMXLPSA-N
MW197.32 g/mol
LogP2.56
Rot. Bonds8

About 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol

1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol (PubChem CID 87091915) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol.

Molecular Properties

Compound Name1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol
PubChem CID87091915
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol
SMILESC=CCCC/C=C/CN(CC)C(C)O
InChIInChI=1S/C12H23NO/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h4,9-10,12,14H,1,5-8,11H2,2-3H3/b10-9+
InChIKeyQSZRSJGLWOIKAF-MDZDMXLPSA-N
XLogP2.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol?
The IUPAC name of 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol (CID 87091915) is 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol.
What is the SMILES notation for 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol?
The canonical SMILES for 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol is C=CCCC/C=C/CN(CC)C(C)O.
What is the InChIKey of 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol?
The InChIKey is QSZRSJGLWOIKAF-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h4,9-10,12,14H,1,5-8,11H2,2-3H3/b10-9+.
What are the key properties of 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol?
1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol has a molecular weight of 197.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[(2E)-octa-2,7-dienyl]amino]ethanol is sourced from PubChem (CID 87091915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).