(2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne

C31H47NO2 — CID 142834161

IUPAC(2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne
SMILESC#CC.C/C=C\C/C(=C\C)[C@@H](C)NC/C=C/C(=C(\C=C/C)OCC)/C(C)=C/C=C(\C=C/C)OC
InChIInChI=1S/C28H43NO2.C3H4/c1-9-14-18-25(12-4)24(7)29-22-15-19-27(28(17-11-3)31-13-5)23(6)20-21-26(30-8)16-10-2;1-3-2/h9-12,14-17,19-21,24,29H,13,18,22H2,1-8H3;1H,2H3/b14-9-,16-10-,17-11-,19-15+,23-20+,25-12+,26-21+,28-27-;/t24-;/m1./s1
InChIKeyNLOOLBGEHQIIOZ-DAYQRQJESA-N
MW465.72 g/mol
LogP7.99
Rot. Bonds14

About (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne

(2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne (PubChem CID 142834161) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne.

Molecular Properties

Compound Name(2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne
PubChem CID142834161
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name(2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne
SMILESC#CC.C/C=C\C/C(=C\C)[C@@H](C)NC/C=C/C(=C(\C=C/C)OCC)/C(C)=C/C=C(\C=C/C)OC
InChIInChI=1S/C28H43NO2.C3H4/c1-9-14-18-25(12-4)24(7)29-22-15-19-27(28(17-11-3)31-13-5)23(6)20-21-26(30-8)16-10-2;1-3-2/h9-12,14-17,19-21,24,29H,13,18,22H2,1-8H3;1H,2H3/b14-9-,16-10-,17-11-,19-15+,23-20+,25-12+,26-21+,28-27-;/t24-;/m1./s1
InChIKeyNLOOLBGEHQIIOZ-DAYQRQJESA-N
XLogP7.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne?
The IUPAC name of (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne (CID 142834161) is (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne.
What is the SMILES notation for (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne?
The canonical SMILES for (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne is C#CC.C/C=C\C/C(=C\C)[C@@H](C)NC/C=C/C(=C(\C=C/C)OCC)/C(C)=C/C=C(\C=C/C)OC.
What is the InChIKey of (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne?
The InChIKey is NLOOLBGEHQIIOZ-DAYQRQJESA-N. The full InChI is InChI=1S/C28H43NO2.C3H4/c1-9-14-18-25(12-4)24(7)29-22-15-19-27(28(17-11-3)31-13-5)23(6)20-21-26(30-8)16-10-2;1-3-2/h9-12,14-17,19-21,24,29H,13,18,22H2,1-8H3;1H,2H3/b14-9-,16-10-,17-11-,19-15+,23-20+,25-12+,26-21+,28-27-;/t24-;/m1./s1.
What are the key properties of (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne?
(2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne has a molecular weight of 465.72 g/mol, XLogP of 7.99, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,5E,7E,9Z)-4-[(Z)-1-ethoxybut-2-enylidene]-N-[(Z,2R,3E)-3-ethylidenehept-5-en-2-yl]-8-methoxy-5-methylundeca-2,5,7,9-tetraen-1-amine;prop-1-yne is sourced from PubChem (CID 142834161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).