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

C24H35BrO3 — CID 10813476

IUPAC(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
InChIInChI=1S/C24H35BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)24(28)22(25)19-23(26)27/h15-19H,2-14H2,1H3,(H,26,27)/b22-19+
InChIKeyCAUNLXPBZYGRSN-ZBJSNUHESA-N
MW451.45 g/mol
LogP7.48
Rot. Bonds16

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

(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid (PubChem CID 10813476) has the molecular formula C24H35BrO3 and a molecular weight of 451.45 g/mol. Its IUPAC name is (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
PubChem CID10813476
Molecular FormulaC24H35BrO3
Molecular Weight451.45 g/mol
Exact Mass450.18
IUPAC Name(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
InChIInChI=1S/C24H35BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)24(28)22(25)19-23(26)27/h15-19H,2-14H2,1H3,(H,26,27)/b22-19+
InChIKeyCAUNLXPBZYGRSN-ZBJSNUHESA-N
XLogP7.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10500384
4-pentylbenzoyl bromide
CID 87349955
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
4-octylbenzamide;hydrochloride
CID 131740255
sodium 4-decylbenzoate
CID 68743346

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid (CID 10813476) is (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid is CCCCCCCCCCCCCCc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1.
What is the InChIKey of (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
The InChIKey is CAUNLXPBZYGRSN-ZBJSNUHESA-N. The full InChI is InChI=1S/C24H35BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)24(28)22(25)19-23(26)27/h15-19H,2-14H2,1H3,(H,26,27)/b22-19+.
What are the key properties of (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid has a molecular weight of 451.45 g/mol, XLogP of 7.48, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid is sourced from PubChem (CID 10813476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).