(2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid

C14H18BrNO2 — CID 169178756

IUPAC(2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(C)/C(C)=C/C=C(/Br)C(=C)C
InChIInChI=1S/C14H18BrNO2/c1-8(2)12(15)7-6-9(3)10(4)13(11(5)16)14(17)18/h6-7,16H,1H2,2-5H3,(H,17,18)/b9-6+,12-7+,13-10-,16-11+
InChIKeyQZJARHVAHIRVEA-OEZCFEODSA-N
MW312.21 g/mol
LogP4.23
Rot. Bonds5

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

(2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 169178756) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid
PubChem CID169178756
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(C)/C(C)=C/C=C(/Br)C(=C)C
InChIInChI=1S/C14H18BrNO2/c1-8(2)12(15)7-6-9(3)10(4)13(11(5)16)14(17)18/h6-7,16H,1H2,2-5H3,(H,17,18)/b9-6+,12-7+,13-10-,16-11+
InChIKeyQZJARHVAHIRVEA-OEZCFEODSA-N
XLogP4.23
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid (CID 169178756) is (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid is [H]/N=C(C)/C(C(=O)O)=C(C)/C(C)=C/C=C(/Br)C(=C)C.
What is the InChIKey of (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is QZJARHVAHIRVEA-OEZCFEODSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-8(2)12(15)7-6-9(3)10(4)13(11(5)16)14(17)18/h6-7,16H,1H2,2-5H3,(H,17,18)/b9-6+,12-7+,13-10-,16-11+.
What are the key properties of (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid?
(2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 312.21 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 169178756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).