methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate

C13H16BrNO3 — CID 168949408

IUPACmethyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate
SMILES[H]/N=C(C)/C(C(=O)OC)=C(O)/C(C)=C/C=C(/Br)C=C
InChIInChI=1S/C13H16BrNO3/c1-5-10(14)7-6-8(2)12(16)11(9(3)15)13(17)18-4/h5-7,15-16H,1H2,2-4H3/b8-6+,10-7+,12-11+,15-9+
InChIKeyLNHLBRKTGYGSAT-MMKBAOGLSA-N
MW314.18 g/mol
LogP3.42
Rot. Bonds5

About methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate

methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate (PubChem CID 168949408) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate
PubChem CID168949408
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate
SMILES[H]/N=C(C)/C(C(=O)OC)=C(O)/C(C)=C/C=C(/Br)C=C
InChIInChI=1S/C13H16BrNO3/c1-5-10(14)7-6-8(2)12(16)11(9(3)15)13(17)18-4/h5-7,15-16H,1H2,2-4H3/b8-6+,10-7+,12-11+,15-9+
InChIKeyLNHLBRKTGYGSAT-MMKBAOGLSA-N
XLogP3.42
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate (CID 168949408) is methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate is [H]/N=C(C)/C(C(=O)OC)=C(O)/C(C)=C/C=C(/Br)C=C.
What is the InChIKey of methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate?
The InChIKey is LNHLBRKTGYGSAT-MMKBAOGLSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-5-10(14)7-6-8(2)12(16)11(9(3)15)13(17)18-4/h5-7,15-16H,1H2,2-4H3/b8-6+,10-7+,12-11+,15-9+.
What are the key properties of methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate has a molecular weight of 314.18 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 168949408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).