1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane

C18H31NO — CID 143699544

IUPAC1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane
SMILESC=C/C=C(\C=C(/C)C(C)C)OC/C(C)=N/C=C\C.CC
InChIInChI=1S/C16H25NO.C2H6/c1-7-9-16(11-14(5)13(3)4)18-12-15(6)17-10-8-2;1-2/h7-11,13H,1,12H2,2-6H3;1-2H3/b10-8-,14-11+,16-9+,17-15+;
InChIKeyFQPKDWKBPHPXRF-DDWWRWEFSA-N
MW277.45 g/mol
LogP5.70
Rot. Bonds7

About 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane

1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane (PubChem CID 143699544) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane.

Molecular Properties

Compound Name1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane
PubChem CID143699544
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane
SMILESC=C/C=C(\C=C(/C)C(C)C)OC/C(C)=N/C=C\C.CC
InChIInChI=1S/C16H25NO.C2H6/c1-7-9-16(11-14(5)13(3)4)18-12-15(6)17-10-8-2;1-2/h7-11,13H,1,12H2,2-6H3;1-2H3/b10-8-,14-11+,16-9+,17-15+;
InChIKeyFQPKDWKBPHPXRF-DDWWRWEFSA-N
XLogP5.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane?
The IUPAC name of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane (CID 143699544) is 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane.
What is the SMILES notation for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane?
The canonical SMILES for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane is C=C/C=C(\C=C(/C)C(C)C)OC/C(C)=N/C=C\C.CC.
What is the InChIKey of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane?
The InChIKey is FQPKDWKBPHPXRF-DDWWRWEFSA-N. The full InChI is InChI=1S/C16H25NO.C2H6/c1-7-9-16(11-14(5)13(3)4)18-12-15(6)17-10-8-2;1-2/h7-11,13H,1,12H2,2-6H3;1-2H3/b10-8-,14-11+,16-9+,17-15+;.
What are the key properties of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane?
1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane has a molecular weight of 277.45 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-4-yl]oxy-N-[(Z)-prop-1-enyl]propan-2-imine;ethane is sourced from PubChem (CID 143699544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).