ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate

C10H17BrO2 — CID 5466550

IUPACethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)/C=C(\CBr)C(C)(C)C
InChIInChI=1S/C10H17BrO2/c1-5-13-9(12)6-8(7-11)10(2,3)4/h6H,5,7H2,1-4H3/b8-6+
InChIKeyULHXAZMUVIQRQQ-SOFGYWHQSA-N
MW249.15 g/mol
LogP2.92
Rot. Bonds3

About ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate

ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate (PubChem CID 5466550) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate
PubChem CID5466550
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Nameethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)/C=C(\CBr)C(C)(C)C
InChIInChI=1S/C10H17BrO2/c1-5-13-9(12)6-8(7-11)10(2,3)4/h6H,5,7H2,1-4H3/b8-6+
InChIKeyULHXAZMUVIQRQQ-SOFGYWHQSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate?
The IUPAC name of ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate (CID 5466550) is ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate?
The canonical SMILES for ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate is CCOC(=O)/C=C(\CBr)C(C)(C)C.
What is the InChIKey of ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate?
The InChIKey is ULHXAZMUVIQRQQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-5-13-9(12)6-8(7-11)10(2,3)4/h6H,5,7H2,1-4H3/b8-6+.
What are the key properties of ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate?
ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate has a molecular weight of 249.15 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(bromomethyl)-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 5466550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).