(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid

C25H38O3 — CID 10500384

IUPAC(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)/C(C)=C\C(=O)O)cc1
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25(28)21(2)20-24(26)27/h16-20H,3-15H2,1-2H3,(H,26,27)/b21-20-
InChIKeyRAOAFBSPZGMHGX-MRCUWXFGSA-N
MW386.58 g/mol
LogP7.14
Rot. Bonds16

About (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid

(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid (PubChem CID 10500384) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
PubChem CID10500384
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)/C(C)=C\C(=O)O)cc1
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25(28)21(2)20-24(26)27/h16-20H,3-15H2,1-2H3,(H,26,27)/b21-20-
InChIKeyRAOAFBSPZGMHGX-MRCUWXFGSA-N
XLogP7.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10813476
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
4-pentylbenzoyl bromide
CID 87349955
sodium 4-decylbenzoate
CID 68743346
4-(4-hexylphenyl)butan-2-one
CID 67820742
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
4-(4-dodecylphenyl)benzoic acid
CID 3092136
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid (CID 10500384) is (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid is CCCCCCCCCCCCCCc1ccc(C(=O)/C(C)=C\C(=O)O)cc1.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
The InChIKey is RAOAFBSPZGMHGX-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25(28)21(2)20-24(26)27/h16-20H,3-15H2,1-2H3,(H,26,27)/b21-20-.
What are the key properties of (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid?
(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid has a molecular weight of 386.58 g/mol, XLogP of 7.14, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid is sourced from PubChem (CID 10500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).