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

C12H23NO — CID 12732807

IUPAC2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol
SMILESCC(C)=CCC/C(C)=C/CNCCO
InChIInChI=1S/C12H23NO/c1-11(2)5-4-6-12(3)7-8-13-9-10-14/h5,7,13-14H,4,6,8-10H2,1-3H3/b12-7+
InChIKeyXAZPMBFSZCPDSR-KPKJPENVSA-N
MW197.32 g/mol
LogP2.26
Rot. Bonds7

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

2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol (PubChem CID 12732807) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol
PubChem CID12732807
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol
SMILESCC(C)=CCC/C(C)=C/CNCCO
InChIInChI=1S/C12H23NO/c1-11(2)5-4-6-12(3)7-8-13-9-10-14/h5,7,13-14H,4,6,8-10H2,1-3H3/b12-7+
InChIKeyXAZPMBFSZCPDSR-KPKJPENVSA-N
XLogP2.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.26
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 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
The IUPAC name of 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol (CID 12732807) is 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol.
What is the SMILES notation for 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
The canonical SMILES for 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol is CC(C)=CCC/C(C)=C/CNCCO.
What is the InChIKey of 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
The InChIKey is XAZPMBFSZCPDSR-KPKJPENVSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(2)5-4-6-12(3)7-8-13-9-10-14/h5,7,13-14H,4,6,8-10H2,1-3H3/b12-7+.
What are the key properties of 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol?
2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol has a molecular weight of 197.32 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol is sourced from PubChem (CID 12732807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).