2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine

C12H19NO — CID 142390040

IUPAC2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=CC(/C=C/C)=C\C(=C/C)OCCN
InChIInChI=1S/C12H19NO/c1-4-7-11(5-2)10-12(6-3)14-9-8-13/h4-7,10H,2,8-9,13H2,1,3H3/b7-4+,11-10+,12-6+
InChIKeyONZKSRKAJSWLMO-VRJKIBPUSA-N
MW193.29 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine

2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine (PubChem CID 142390040) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
PubChem CID142390040
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=CC(/C=C/C)=C\C(=C/C)OCCN
InChIInChI=1S/C12H19NO/c1-4-7-11(5-2)10-12(6-3)14-9-8-13/h4-7,10H,2,8-9,13H2,1,3H3/b7-4+,11-10+,12-6+
InChIKeyONZKSRKAJSWLMO-VRJKIBPUSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782
(2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene
CID 166724830
2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethoxy]ethanamine
CID 154979177
2-aminoethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 155355138
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
(3Z,5E)-5-ethoxy-3-methylhepta-1,3,5-triene
CID 131995054
but-2-enoic acid;2-methoxyethanamine
CID 173271509
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine;hydroiodide
CID 175248115
(2Z,4Z)-4-ethenylhexa-2,4-diene-1,2-diamine
CID 146360770
3-[(3E)-penta-1,3-dien-3-yl]oxy-N-propan-2-ylpropan-1-amine
CID 144694237
(3Z,5E)-5-propoxyhepta-3,5-dien-1-amine
CID 89209291
(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol
CID 145191934

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
The IUPAC name of 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine (CID 142390040) is 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine.
What is the SMILES notation for 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
The canonical SMILES for 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine is C=CC(/C=C/C)=C\C(=C/C)OCCN.
What is the InChIKey of 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
The InChIKey is ONZKSRKAJSWLMO-VRJKIBPUSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-7-11(5-2)10-12(6-3)14-9-8-13/h4-7,10H,2,8-9,13H2,1,3H3/b7-4+,11-10+,12-6+.
What are the key properties of 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine has a molecular weight of 193.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine is sourced from PubChem (CID 142390040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).