(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid

C13H15BrO2 — CID 67317624

IUPAC(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)/C(=C\c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrO2/c1-13(2,3)11(12(15)16)8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,16)/b11-8-
InChIKeyHOFYUNRBLPBKFX-FLIBITNWSA-N
MW283.17 g/mol
LogP3.96
Rot. Bonds2

About (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid

(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid (PubChem CID 67317624) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
PubChem CID67317624
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)/C(=C\c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrO2/c1-13(2,3)11(12(15)16)8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,16)/b11-8-
InChIKeyHOFYUNRBLPBKFX-FLIBITNWSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 87902667
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol
CID 70130981
(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
CID 82160259
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
CID 139998466
1-bromo-3-(2,2-difluoroethenyl)benzene
CID 11356427
2-benzylidene-3,3-dimethylbutanamide
CID 67615260
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
CID 18401861
methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
3-bromobenzaldehyde;ethane
CID 91121301
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid?
The IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid (CID 67317624) is (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid is CC(C)(C)/C(=C\c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid?
The InChIKey is HOFYUNRBLPBKFX-FLIBITNWSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-13(2,3)11(12(15)16)8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,16)/b11-8-.
What are the key properties of (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid?
(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid has a molecular weight of 283.17 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67317624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).