4,9,9,9-tetrabromo-2-methylnon-2-enoic acid

C10H14Br4O2 — CID 173439218

IUPAC4,9,9,9-tetrabromo-2-methylnon-2-enoic acid
SMILESCC(=CC(Br)CCCCC(Br)(Br)Br)C(=O)O
InChIInChI=1S/C10H14Br4O2/c1-7(9(15)16)6-8(11)4-2-3-5-10(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)
InChIKeyJRYOJAHNYUAIMP-UHFFFAOYSA-N
MW485.84 g/mol
LogP5.18
Rot. Bonds6

About 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid

4,9,9,9-tetrabromo-2-methylnon-2-enoic acid (PubChem CID 173439218) has the molecular formula C10H14Br4O2 and a molecular weight of 485.84 g/mol. Its IUPAC name is 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid.

Molecular Properties

Compound Name4,9,9,9-tetrabromo-2-methylnon-2-enoic acid
PubChem CID173439218
Molecular FormulaC10H14Br4O2
Molecular Weight485.84 g/mol
Exact Mass481.77
IUPAC Name4,9,9,9-tetrabromo-2-methylnon-2-enoic acid
SMILESCC(=CC(Br)CCCCC(Br)(Br)Br)C(=O)O
InChIInChI=1S/C10H14Br4O2/c1-7(9(15)16)6-8(11)4-2-3-5-10(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)
InChIKeyJRYOJAHNYUAIMP-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,9,9,9-tetrabromo-2-methylnon-2-enoic 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 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid?
The IUPAC name of 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid (CID 173439218) is 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid.
What is the SMILES notation for 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid?
The canonical SMILES for 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid is CC(=CC(Br)CCCCC(Br)(Br)Br)C(=O)O.
What is the InChIKey of 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid?
The InChIKey is JRYOJAHNYUAIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br4O2/c1-7(9(15)16)6-8(11)4-2-3-5-10(12,13)14/h6,8H,2-5H2,1H3,(H,15,16).
What are the key properties of 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid?
4,9,9,9-tetrabromo-2-methylnon-2-enoic acid has a molecular weight of 485.84 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,9,9-tetrabromo-2-methylnon-2-enoic acid is sourced from PubChem (CID 173439218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).