(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid

C15H17BrO4 — CID 10246667

IUPAC(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid
SMILESCCCCCOc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
InChIInChI=1S/C15H17BrO4/c1-2-3-4-9-20-12-7-5-11(6-8-12)15(19)13(16)10-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)/b13-10+
InChIKeyKPUGJSNAPAAEJB-JLHYYAGUSA-N
MW341.20 g/mol
LogP3.80
Rot. Bonds8

About (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid

(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid (PubChem CID 10246667) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid
PubChem CID10246667
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid
SMILESCCCCCOc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
InChIInChI=1S/C15H17BrO4/c1-2-3-4-9-20-12-7-5-11(6-8-12)15(19)13(16)10-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)/b13-10+
InChIKeyKPUGJSNAPAAEJB-JLHYYAGUSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 5284375
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
ethane;4-octoxybenzoic acid
CID 144740890
1-(4-butoxyphenyl)-2-methylpent-2-en-1-one
CID 175516980
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
1,4-dipentoxybenzene
CID 18314717
(E)-4-(4-pentoxyphenyl)pent-3-enoic acid
CID 83957997

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid (CID 10246667) is (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid is CCCCCOc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1.
What is the InChIKey of (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid?
The InChIKey is KPUGJSNAPAAEJB-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-2-3-4-9-20-12-7-5-11(6-8-12)15(19)13(16)10-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)/b13-10+.
What are the key properties of (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid?
(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid has a molecular weight of 341.20 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 10246667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).