2-[ethyl(octa-3,5-dienyl)amino]ethanol

C12H23NO — CID 87095699

IUPAC2-[ethyl(octa-3,5-dienyl)amino]ethanol
SMILESCCC=CC=CCCN(CC)CCO
InChIInChI=1S/C12H23NO/c1-3-5-6-7-8-9-10-13(4-2)11-12-14/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyWWISPAYAGRQSAH-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.21
Rot. Bonds8

About 2-[ethyl(octa-3,5-dienyl)amino]ethanol

2-[ethyl(octa-3,5-dienyl)amino]ethanol (PubChem CID 87095699) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[ethyl(octa-3,5-dienyl)amino]ethanol.

Molecular Properties

Compound Name2-[ethyl(octa-3,5-dienyl)amino]ethanol
PubChem CID87095699
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[ethyl(octa-3,5-dienyl)amino]ethanol
SMILESCCC=CC=CCCN(CC)CCO
InChIInChI=1S/C12H23NO/c1-3-5-6-7-8-9-10-13(4-2)11-12-14/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyWWISPAYAGRQSAH-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(octa-3,5-dienyl)amino]ethanol?
The IUPAC name of 2-[ethyl(octa-3,5-dienyl)amino]ethanol (CID 87095699) is 2-[ethyl(octa-3,5-dienyl)amino]ethanol.
What is the SMILES notation for 2-[ethyl(octa-3,5-dienyl)amino]ethanol?
The canonical SMILES for 2-[ethyl(octa-3,5-dienyl)amino]ethanol is CCC=CC=CCCN(CC)CCO.
What is the InChIKey of 2-[ethyl(octa-3,5-dienyl)amino]ethanol?
The InChIKey is WWISPAYAGRQSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-5-6-7-8-9-10-13(4-2)11-12-14/h5-8,14H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[ethyl(octa-3,5-dienyl)amino]ethanol?
2-[ethyl(octa-3,5-dienyl)amino]ethanol has a molecular weight of 197.32 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(octa-3,5-dienyl)amino]ethanol is sourced from PubChem (CID 87095699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).