2-methyl-2-(tribromomethyl)pent-4-enoic acid

C7H9Br3O2 — CID 118234821

IUPAC2-methyl-2-(tribromomethyl)pent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)C(Br)(Br)Br
InChIInChI=1S/C7H9Br3O2/c1-3-4-6(2,5(11)12)7(8,9)10/h3H,1,4H2,2H3,(H,11,12)
InChIKeyFNZQQKJCKXZLFO-UHFFFAOYSA-N
MW364.86 g/mol
LogP3.49
Rot. Bonds3

About 2-methyl-2-(tribromomethyl)pent-4-enoic acid

2-methyl-2-(tribromomethyl)pent-4-enoic acid (PubChem CID 118234821) has the molecular formula C7H9Br3O2 and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-methyl-2-(tribromomethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-methyl-2-(tribromomethyl)pent-4-enoic acid
PubChem CID118234821
Molecular FormulaC7H9Br3O2
Molecular Weight364.86 g/mol
Exact Mass361.82
IUPAC Name2-methyl-2-(tribromomethyl)pent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)C(Br)(Br)Br
InChIInChI=1S/C7H9Br3O2/c1-3-4-6(2,5(11)12)7(8,9)10/h3H,1,4H2,2H3,(H,11,12)
InChIKeyFNZQQKJCKXZLFO-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid
CID 87235210
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
2-bromo-2-methylhept-6-enoic acid
CID 14195750
(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid
CID 90303605
(1-amino-1-carboxybut-3-enyl)-trimethylazanium
CID 87196062
2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid
CID 175373751
2-carboxypent-4-en-2-yl-ethyl-dimethylazanium
CID 87400089
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
2-(4-hydroxyphenyl)-2-methylpent-4-enoic acid
CID 117049200
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2-bromo-2-methylpropanoic acid
CID 159388254
2-[2-aminopropanoyl(methyl)amino]-2-methylpent-4-enoic acid
CID 174480264

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(tribromomethyl)pent-4-enoic acid?
The IUPAC name of 2-methyl-2-(tribromomethyl)pent-4-enoic acid (CID 118234821) is 2-methyl-2-(tribromomethyl)pent-4-enoic acid.
What is the SMILES notation for 2-methyl-2-(tribromomethyl)pent-4-enoic acid?
The canonical SMILES for 2-methyl-2-(tribromomethyl)pent-4-enoic acid is C=CCC(C)(C(=O)O)C(Br)(Br)Br.
What is the InChIKey of 2-methyl-2-(tribromomethyl)pent-4-enoic acid?
The InChIKey is FNZQQKJCKXZLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br3O2/c1-3-4-6(2,5(11)12)7(8,9)10/h3H,1,4H2,2H3,(H,11,12).
What are the key properties of 2-methyl-2-(tribromomethyl)pent-4-enoic acid?
2-methyl-2-(tribromomethyl)pent-4-enoic acid has a molecular weight of 364.86 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(tribromomethyl)pent-4-enoic acid is sourced from PubChem (CID 118234821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).