(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid

C13H15BrO2 — CID 83949804

IUPAC(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(CC)c(Br)c1
InChIInChI=1S/C13H15BrO2/c1-3-9-5-6-11(7-12(9)14)10(4-2)8-13(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)/b10-8+
InChIKeyQGZITOXGLHFXSM-CSKARUKUSA-N
MW283.16 g/mol
LogP3.89
Rot. Bonds4

About (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid

(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid (PubChem CID 83949804) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid
PubChem CID83949804
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(CC)c(Br)c1
InChIInChI=1S/C13H15BrO2/c1-3-9-5-6-11(7-12(9)14)10(4-2)8-13(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)/b10-8+
InChIKeyQGZITOXGLHFXSM-CSKARUKUSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.89
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

2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
CID 83959554
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-(4-butanoyloxyphenyl)pent-2-enoic acid
CID 70347835
3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pent-2-enoic acid
CID 68579544
(E)-3-[4-(2-fluorophenyl)phenyl]pent-2-enoic acid
CID 82544074
3-(4-butanoyloxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409104
3-(3-bromo-4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 57247841
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid (CID 83949804) is (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(CC)c(Br)c1.
What is the InChIKey of (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid?
The InChIKey is QGZITOXGLHFXSM-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-3-9-5-6-11(7-12(9)14)10(4-2)8-13(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)/b10-8+.
What are the key properties of (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid?
(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid has a molecular weight of 283.16 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid is sourced from PubChem (CID 83949804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).