ethyl (E)-2-bromopent-2-enoate

C7H11BrO2 — CID 46211271

IUPACethyl (E)-2-bromopent-2-enoate
SMILESCC/C=C(/Br)C(=O)OCC
InChIInChI=1S/C7H11BrO2/c1-3-5-6(8)7(9)10-4-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeySGBGKDYWMKMYFM-AATRIKPKSA-N
MW207.07 g/mol
LogP2.24
Rot. Bonds3

About ethyl (E)-2-bromopent-2-enoate

ethyl (E)-2-bromopent-2-enoate (PubChem CID 46211271) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is ethyl (E)-2-bromopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromopent-2-enoate
PubChem CID46211271
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Nameethyl (E)-2-bromopent-2-enoate
SMILESCC/C=C(/Br)C(=O)OCC
InChIInChI=1S/C7H11BrO2/c1-3-5-6(8)7(9)10-4-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeySGBGKDYWMKMYFM-AATRIKPKSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-methyl 4-bromopent-2-enoate
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Diethyl 2-bromofumarate
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Ethyl 2-bromobut-2-enoate
CID 534175
3,5-Dibromo-5,6-dihydropyran-2-one
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a-Bromocrotonic acid ethyl ester
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methyl (Z)-2-bromo-4-methylpent-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromopent-2-enoate?
The IUPAC name of ethyl (E)-2-bromopent-2-enoate (CID 46211271) is ethyl (E)-2-bromopent-2-enoate.
What is the SMILES notation for ethyl (E)-2-bromopent-2-enoate?
The canonical SMILES for ethyl (E)-2-bromopent-2-enoate is CC/C=C(/Br)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-bromopent-2-enoate?
The InChIKey is SGBGKDYWMKMYFM-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-3-5-6(8)7(9)10-4-2/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-2-bromopent-2-enoate?
ethyl (E)-2-bromopent-2-enoate has a molecular weight of 207.07 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromopent-2-enoate is sourced from PubChem (CID 46211271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).