5-bromo-2-ethylpent-2-enoic acid

C7H11BrO2 — CID 173418213

IUPAC5-bromo-2-ethylpent-2-enoic acid
SMILESCCC(=CCCBr)C(=O)O
InChIInChI=1S/C7H11BrO2/c1-2-6(7(9)10)4-3-5-8/h4H,2-3,5H2,1H3,(H,9,10)
InChIKeyXYUAVUFMXZYUGT-UHFFFAOYSA-N
MW207.07 g/mol
LogP2.19
Rot. Bonds4

About 5-bromo-2-ethylpent-2-enoic acid

5-bromo-2-ethylpent-2-enoic acid (PubChem CID 173418213) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 5-bromo-2-ethylpent-2-enoic acid.

Molecular Properties

Compound Name5-bromo-2-ethylpent-2-enoic acid
PubChem CID173418213
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name5-bromo-2-ethylpent-2-enoic acid
SMILESCCC(=CCCBr)C(=O)O
InChIInChI=1S/C7H11BrO2/c1-2-6(7(9)10)4-3-5-8/h4H,2-3,5H2,1H3,(H,9,10)
InChIKeyXYUAVUFMXZYUGT-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510
5-amino-2-ethylpent-2-enoic acid
CID 91086939
2-ethoxyacetic acid;2-ethylhex-2-enoic acid
CID 173257029
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
2-ethyl-4-propan-2-yloxybut-2-enoic acid
CID 77100581
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
(E)-7-bromo-2-methylhept-2-enoic acid
CID 87183825
4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102125
2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618
2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
CID 90914054
4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid
CID 77100829

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethylpent-2-enoic acid?
The IUPAC name of 5-bromo-2-ethylpent-2-enoic acid (CID 173418213) is 5-bromo-2-ethylpent-2-enoic acid.
What is the SMILES notation for 5-bromo-2-ethylpent-2-enoic acid?
The canonical SMILES for 5-bromo-2-ethylpent-2-enoic acid is CCC(=CCCBr)C(=O)O.
What is the InChIKey of 5-bromo-2-ethylpent-2-enoic acid?
The InChIKey is XYUAVUFMXZYUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-2-6(7(9)10)4-3-5-8/h4H,2-3,5H2,1H3,(H,9,10).
What are the key properties of 5-bromo-2-ethylpent-2-enoic acid?
5-bromo-2-ethylpent-2-enoic acid has a molecular weight of 207.07 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethylpent-2-enoic acid is sourced from PubChem (CID 173418213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).