(E)-7-bromo-2-methylhept-2-enoic acid

C8H13BrO2 — CID 87183825

IUPAC(E)-7-bromo-2-methylhept-2-enoic acid
SMILESC/C(=C\CCCCBr)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-7(8(10)11)5-3-2-4-6-9/h5H,2-4,6H2,1H3,(H,10,11)/b7-5+
InChIKeyHKNHRUKOEMCUHJ-FNORWQNLSA-N
MW221.09 g/mol
LogP2.58
Rot. Bonds5

About (E)-7-bromo-2-methylhept-2-enoic acid

(E)-7-bromo-2-methylhept-2-enoic acid (PubChem CID 87183825) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (E)-7-bromo-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-bromo-2-methylhept-2-enoic acid
PubChem CID87183825
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(E)-7-bromo-2-methylhept-2-enoic acid
SMILESC/C(=C\CCCCBr)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-7(8(10)11)5-3-2-4-6-9/h5H,2-4,6H2,1H3,(H,10,11)/b7-5+
InChIKeyHKNHRUKOEMCUHJ-FNORWQNLSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.58
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'}

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Related Compounds

2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(E)-2-methylnon-2-enedioic acid
CID 87072449
8-amino-2-methyloct-2-enoic acid
CID 90963841
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
methane;2-methyl-6-silylhex-2-enoic acid
CID 173490194
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
8-hydroxy-2-methylnon-2-enoic acid
CID 57087697
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2-methyl-7-sulfohept-2-enoic acid
CID 57198486

Frequently Asked Questions

What is the IUPAC name of (E)-7-bromo-2-methylhept-2-enoic acid?
The IUPAC name of (E)-7-bromo-2-methylhept-2-enoic acid (CID 87183825) is (E)-7-bromo-2-methylhept-2-enoic acid.
What is the SMILES notation for (E)-7-bromo-2-methylhept-2-enoic acid?
The canonical SMILES for (E)-7-bromo-2-methylhept-2-enoic acid is C/C(=C\CCCCBr)C(=O)O.
What is the InChIKey of (E)-7-bromo-2-methylhept-2-enoic acid?
The InChIKey is HKNHRUKOEMCUHJ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-7(8(10)11)5-3-2-4-6-9/h5H,2-4,6H2,1H3,(H,10,11)/b7-5+.
What are the key properties of (E)-7-bromo-2-methylhept-2-enoic acid?
(E)-7-bromo-2-methylhept-2-enoic acid has a molecular weight of 221.09 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-bromo-2-methylhept-2-enoic acid is sourced from PubChem (CID 87183825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).