(2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine

C12H19NO — CID 143673664

IUPAC(2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine
SMILESC=CCOCC(/C=C\C)=C/C(N)=C\C
InChIInChI=1S/C12H19NO/c1-4-7-11(9-12(13)6-3)10-14-8-5-2/h4-7,9H,2,8,10,13H2,1,3H3/b7-4-,11-9+,12-6+
InChIKeyRNIPHXLUAZEBDT-YJINXKAGSA-N
MW193.29 g/mol
LogP2.55
Rot. Bonds6

About (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine

(2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine (PubChem CID 143673664) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine
PubChem CID143673664
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine
SMILESC=CCOCC(/C=C\C)=C/C(N)=C\C
InChIInChI=1S/C12H19NO/c1-4-7-11(9-12(13)6-3)10-14-8-5-2/h4-7,9H,2,8,10,13H2,1,3H3/b7-4-,11-9+,12-6+
InChIKeyRNIPHXLUAZEBDT-YJINXKAGSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine (CID 143673664) is (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine is C=CCOCC(/C=C\C)=C/C(N)=C\C.
What is the InChIKey of (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine?
The InChIKey is RNIPHXLUAZEBDT-YJINXKAGSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-7-11(9-12(13)6-3)10-14-8-5-2/h4-7,9H,2,8,10,13H2,1,3H3/b7-4-,11-9+,12-6+.
What are the key properties of (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine?
(2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine 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 (2E,4E,6Z)-5-(prop-2-enoxymethyl)octa-2,4,6-trien-3-amine is sourced from PubChem (CID 143673664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).