(1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine

C11H17NO — CID 143464322

IUPAC(1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine
SMILESC=CCOCC(/C=C/N)=C/C=C\C
InChIInChI=1S/C11H17NO/c1-3-5-6-11(7-8-12)10-13-9-4-2/h3-8H,2,9-10,12H2,1H3/b5-3-,8-7+,11-6+
InChIKeyIRPIMHQGMWNXIS-GWZUFSFUSA-N
MW179.26 g/mol
LogP2.16
Rot. Bonds6

About (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine

(1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine (PubChem CID 143464322) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine
PubChem CID143464322
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine
SMILESC=CCOCC(/C=C/N)=C/C=C\C
InChIInChI=1S/C11H17NO/c1-3-5-6-11(7-8-12)10-13-9-4-2/h3-8H,2,9-10,12H2,1H3/b5-3-,8-7+,11-6+
InChIKeyIRPIMHQGMWNXIS-GWZUFSFUSA-N
XLogP2.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.16
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 (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine (CID 143464322) is (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine is C=CCOCC(/C=C/N)=C/C=C\C.
What is the InChIKey of (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine?
The InChIKey is IRPIMHQGMWNXIS-GWZUFSFUSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-5-6-11(7-8-12)10-13-9-4-2/h3-8H,2,9-10,12H2,1H3/b5-3-,8-7+,11-6+.
What are the key properties of (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine?
(1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine has a molecular weight of 179.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-3-(prop-2-enoxymethyl)hepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143464322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).