5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid

C9H14Br4O2 — CID 88787051

IUPAC5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid
SMILESCC(C)(CCC(=O)O)C(Br)CC(Br)(Br)Br
InChIInChI=1S/C9H14Br4O2/c1-8(2,4-3-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyCICYALDPQKUKII-UHFFFAOYSA-N
MW473.83 g/mol
LogP4.87
Rot. Bonds5

About 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid

5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid (PubChem CID 88787051) has the molecular formula C9H14Br4O2 and a molecular weight of 473.83 g/mol. Its IUPAC name is 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid.

Molecular Properties

Compound Name5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid
PubChem CID88787051
Molecular FormulaC9H14Br4O2
Molecular Weight473.83 g/mol
Exact Mass469.77
IUPAC Name5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid
SMILESCC(C)(CCC(=O)O)C(Br)CC(Br)(Br)Br
InChIInChI=1S/C9H14Br4O2/c1-8(2,4-3-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyCICYALDPQKUKII-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
2,2-dimethylbutane-1,1,4-tricarboxylic acid
CID 86125783
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
CID 23330251
4-amino-4-methylpentanoic acid
CID 158438218
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4-bromo-4-methyl-6-oxohexanoic acid
CID 175480770
6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid
CID 175335034
5-methoxycarbonyl-4,4-dimethylheptanoic acid
CID 142079394

Frequently Asked Questions

What is the IUPAC name of 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid?
The IUPAC name of 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid (CID 88787051) is 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid.
What is the SMILES notation for 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid?
The canonical SMILES for 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid is CC(C)(CCC(=O)O)C(Br)CC(Br)(Br)Br.
What is the InChIKey of 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid?
The InChIKey is CICYALDPQKUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br4O2/c1-8(2,4-3-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid?
5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid has a molecular weight of 473.83 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid is sourced from PubChem (CID 88787051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).