(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine

C20H31NO — CID 118059284

IUPAC(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine
SMILESC=C/C=C\C(=C\OC/C=C/C=C/C)CCN(CC=C)CCC
InChIInChI=1S/C20H31NO/c1-5-9-11-12-18-22-19-20(13-10-6-2)14-17-21(15-7-3)16-8-4/h5-7,9-13,19H,2-3,8,14-18H2,1,4H3/b9-5+,12-11+,13-10-,20-19-
InChIKeyWHKCYIVRTONJEQ-LPUDWINWSA-N
MW301.47 g/mol
LogP5.05
Rot. Bonds13

About (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine

(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine (PubChem CID 118059284) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine
PubChem CID118059284
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine
SMILESC=C/C=C\C(=C\OC/C=C/C=C/C)CCN(CC=C)CCC
InChIInChI=1S/C20H31NO/c1-5-9-11-12-18-22-19-20(13-10-6-2)14-17-21(15-7-3)16-8-4/h5-7,9-13,19H,2-3,8,14-18H2,1,4H3/b9-5+,12-11+,13-10-,20-19-
InChIKeyWHKCYIVRTONJEQ-LPUDWINWSA-N
XLogP5.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.05
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine?
The IUPAC name of (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine (CID 118059284) is (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine.
What is the SMILES notation for (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine?
The canonical SMILES for (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine is C=C/C=C\C(=C\OC/C=C/C=C/C)CCN(CC=C)CCC.
What is the InChIKey of (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine?
The InChIKey is WHKCYIVRTONJEQ-LPUDWINWSA-N. The full InChI is InChI=1S/C20H31NO/c1-5-9-11-12-18-22-19-20(13-10-6-2)14-17-21(15-7-3)16-8-4/h5-7,9-13,19H,2-3,8,14-18H2,1,4H3/b9-5+,12-11+,13-10-,20-19-.
What are the key properties of (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine?
(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine has a molecular weight of 301.47 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine is sourced from PubChem (CID 118059284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).