2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol

C12H23NO — CID 90245964

IUPAC2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol
SMILESC/C=C\C=C(/CC)CCN(C)CCO
InChIInChI=1S/C12H23NO/c1-4-6-7-12(5-2)8-9-13(3)10-11-14/h4,6-7,14H,5,8-11H2,1-3H3/b6-4-,12-7+
InChIKeyQFMLIBIXTZIZQF-YZUXJHQHSA-N
MW197.32 g/mol
LogP2.21
Rot. Bonds7

About 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol

2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol (PubChem CID 90245964) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol
PubChem CID90245964
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol
SMILESC/C=C\C=C(/CC)CCN(C)CCO
InChIInChI=1S/C12H23NO/c1-4-6-7-12(5-2)8-9-13(3)10-11-14/h4,6-7,14H,5,8-11H2,1-3H3/b6-4-,12-7+
InChIKeyQFMLIBIXTZIZQF-YZUXJHQHSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol?
The IUPAC name of 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol (CID 90245964) is 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol.
What is the SMILES notation for 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol?
The canonical SMILES for 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol is C/C=C\C=C(/CC)CCN(C)CCO.
What is the InChIKey of 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol?
The InChIKey is QFMLIBIXTZIZQF-YZUXJHQHSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-7-12(5-2)8-9-13(3)10-11-14/h4,6-7,14H,5,8-11H2,1-3H3/b6-4-,12-7+.
What are the key properties of 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol?
2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol has a molecular weight of 197.32 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5Z)-3-ethylhepta-3,5-dienyl]-methylamino]ethanol is sourced from PubChem (CID 90245964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).