(4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione

C13H21NO2 — CID 170451642

IUPAC(4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione
SMILESCC/C=C\C=C\C(=O)C(=O)CNCC(C)C
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-12(15)13(16)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/b6-5-,8-7+
InChIKeyVXAAQSLCXKQCBX-IGTJQSIKSA-N
MW223.32 g/mol
LogP1.89
Rot. Bonds8

About (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione

(4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione (PubChem CID 170451642) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione.

Molecular Properties

Compound Name(4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione
PubChem CID170451642
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione
SMILESCC/C=C\C=C\C(=O)C(=O)CNCC(C)C
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-12(15)13(16)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/b6-5-,8-7+
InChIKeyVXAAQSLCXKQCBX-IGTJQSIKSA-N
XLogP1.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione?
The IUPAC name of (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione (CID 170451642) is (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione.
What is the SMILES notation for (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione?
The canonical SMILES for (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione is CC/C=C\C=C\C(=O)C(=O)CNCC(C)C.
What is the InChIKey of (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione?
The InChIKey is VXAAQSLCXKQCBX-IGTJQSIKSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-5-6-7-8-12(15)13(16)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/b6-5-,8-7+.
What are the key properties of (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione?
(4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione has a molecular weight of 223.32 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-1-(2-methylpropylamino)nona-4,6-diene-2,3-dione is sourced from PubChem (CID 170451642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).