methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate

C14H17BrO2 — CID 146417505

IUPACmethyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
SMILESCOC(=O)C(C)(C)C/C=C/c1ccccc1Br
InChIInChI=1S/C14H17BrO2/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3/b8-6+
InChIKeyKHGIYPPGGKEKBY-SOFGYWHQSA-N
MW297.19 g/mol
LogP4.05
Rot. Bonds4

About methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate

methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate (PubChem CID 146417505) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
PubChem CID146417505
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Namemethyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
SMILESCOC(=O)C(C)(C)C/C=C/c1ccccc1Br
InChIInChI=1S/C14H17BrO2/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3/b8-6+
InChIKeyKHGIYPPGGKEKBY-SOFGYWHQSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 163987801
methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate
CID 141135910
6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol
CID 159892765
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620621
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
dimethyl 2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 101398643
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
The IUPAC name of methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate (CID 146417505) is methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate.
What is the SMILES notation for methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
The canonical SMILES for methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate is COC(=O)C(C)(C)C/C=C/c1ccccc1Br.
What is the InChIKey of methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
The InChIKey is KHGIYPPGGKEKBY-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3/b8-6+.
What are the key properties of methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate has a molecular weight of 297.19 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate is sourced from PubChem (CID 146417505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).