2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine

C12H23NO — CID 101371542

IUPAC2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine
SMILESCCC(=C/C=C\OCCN(C)C)CC
InChIInChI=1S/C12H23NO/c1-5-12(6-2)8-7-10-14-11-9-13(3)4/h7-8,10H,5-6,9,11H2,1-4H3/b10-7-
InChIKeyMJJQLSDEPMBPLK-YFHOEESVSA-N
MW197.32 g/mol
LogP2.82
Rot. Bonds7

About 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine

2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine (PubChem CID 101371542) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine
PubChem CID101371542
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine
SMILESCCC(=C/C=C\OCCN(C)C)CC
InChIInChI=1S/C12H23NO/c1-5-12(6-2)8-7-10-14-11-9-13(3)4/h7-8,10H,5-6,9,11H2,1-4H3/b10-7-
InChIKeyMJJQLSDEPMBPLK-YFHOEESVSA-N
XLogP2.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine (CID 101371542) is 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine is CCC(=C/C=C\OCCN(C)C)CC.
What is the InChIKey of 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine?
The InChIKey is MJJQLSDEPMBPLK-YFHOEESVSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-12(6-2)8-7-10-14-11-9-13(3)4/h7-8,10H,5-6,9,11H2,1-4H3/b10-7-.
What are the key properties of 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine?
2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine has a molecular weight of 197.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-4-ethylhexa-1,3-dienoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 101371542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).