(3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one

C12H18N2O2 — CID 129215893

IUPAC(3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one
SMILESC=C(/C=C\C=C(/N)C(C)=O)N1CCOCC1
InChIInChI=1S/C12H18N2O2/c1-10(14-6-8-16-9-7-14)4-3-5-12(13)11(2)15/h3-5H,1,6-9,13H2,2H3/b4-3-,12-5-
InChIKeyRXVIPGNRXXAHOT-HVSXSXIDSA-N
MW222.29 g/mol
LogP0.82
Rot. Bonds4

About (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one

(3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one (PubChem CID 129215893) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one
PubChem CID129215893
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one
SMILESC=C(/C=C\C=C(/N)C(C)=O)N1CCOCC1
InChIInChI=1S/C12H18N2O2/c1-10(14-6-8-16-9-7-14)4-3-5-12(13)11(2)15/h3-5H,1,6-9,13H2,2H3/b4-3-,12-5-
InChIKeyRXVIPGNRXXAHOT-HVSXSXIDSA-N
XLogP0.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one?
The IUPAC name of (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one (CID 129215893) is (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one?
The canonical SMILES for (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one is C=C(/C=C\C=C(/N)C(C)=O)N1CCOCC1.
What is the InChIKey of (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one?
The InChIKey is RXVIPGNRXXAHOT-HVSXSXIDSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10(14-6-8-16-9-7-14)4-3-5-12(13)11(2)15/h3-5H,1,6-9,13H2,2H3/b4-3-,12-5-.
What are the key properties of (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one?
(3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one has a molecular weight of 222.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-amino-7-morpholin-4-ylocta-3,5,7-trien-2-one is sourced from PubChem (CID 129215893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).