(Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

C20H28O5 — CID 70696924

IUPAC(Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCCCCCCCCCOc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIInChI=1S/C20H28O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14-15,21H,2-9,13H2,1H3,(H,23,24)/b18-15-
InChIKeyFRJKRHLYRXEQPD-SDXDJHTJSA-N
MW348.44 g/mol
LogP4.76
Rot. Bonds13

About (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70696924) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70696924
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCCCCCCCCCOc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIInChI=1S/C20H28O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14-15,21H,2-9,13H2,1H3,(H,23,24)/b18-15-
InChIKeyFRJKRHLYRXEQPD-SDXDJHTJSA-N
XLogP4.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 70696924) is (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is CCCCCCCCCCOc1cccc(/C(O)=C/C(=O)C(=O)O)c1.
What is the InChIKey of (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is FRJKRHLYRXEQPD-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H28O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14-15,21H,2-9,13H2,1H3,(H,23,24)/b18-15-.
What are the key properties of (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 348.44 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-decoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70696924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).