(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid

C13H16BrNO3 — CID 168949547

IUPAC(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(O)/C(C)=C/C=C(/Br)C(=C)C
InChIInChI=1S/C13H16BrNO3/c1-7(2)10(14)6-5-8(3)12(16)11(9(4)15)13(17)18/h5-6,15-16H,1H2,2-4H3,(H,17,18)/b8-5+,10-6+,12-11+,15-9+
InChIKeyCRXNUHSHVCQZJL-WOIIVAGQSA-N
MW314.18 g/mol
LogP3.72
Rot. Bonds5

About (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 168949547) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID168949547
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(O)/C(C)=C/C=C(/Br)C(=C)C
InChIInChI=1S/C13H16BrNO3/c1-7(2)10(14)6-5-8(3)12(16)11(9(4)15)13(17)18/h5-6,15-16H,1H2,2-4H3,(H,17,18)/b8-5+,10-6+,12-11+,15-9+
InChIKeyCRXNUHSHVCQZJL-WOIIVAGQSA-N
XLogP3.72
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid (CID 168949547) is (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid is [H]/N=C(C)/C(C(=O)O)=C(O)/C(C)=C/C=C(/Br)C(=C)C.
What is the InChIKey of (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is CRXNUHSHVCQZJL-WOIIVAGQSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7(2)10(14)6-5-8(3)12(16)11(9(4)15)13(17)18/h5-6,15-16H,1H2,2-4H3,(H,17,18)/b8-5+,10-6+,12-11+,15-9+.
What are the key properties of (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 168949547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).