3-phenoxycarbonylbut-3-enoic acid

C11H10O4 — CID 23499954

IUPAC3-phenoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H10O4/c1-8(7-10(12)13)11(14)15-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13)
InChIKeyPGZYFKWYHCLTIX-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.62
Rot. Bonds4

About 3-phenoxycarbonylbut-3-enoic acid

3-phenoxycarbonylbut-3-enoic acid (PubChem CID 23499954) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-phenoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-phenoxycarbonylbut-3-enoic acid
PubChem CID23499954
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-phenoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H10O4/c1-8(7-10(12)13)11(14)15-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13)
InChIKeyPGZYFKWYHCLTIX-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenoxycarbonylbut-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

Related Compounds

3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid
CID 139940830
phenyl 2-phenoxyprop-2-enoate
CID 141223374
3-oxo-3-phenoxypropanoic acid
CID 3015801
3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270
phenyl 2-methylidenenonanoate
CID 102083402
diphenyl oxalate;ethane
CID 162013592
1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate
CID 139903627
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
3-benzoylbut-3-enoic acid
CID 12600140
bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365

Frequently Asked Questions

What is the IUPAC name of 3-phenoxycarbonylbut-3-enoic acid?
The IUPAC name of 3-phenoxycarbonylbut-3-enoic acid (CID 23499954) is 3-phenoxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-phenoxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-phenoxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of 3-phenoxycarbonylbut-3-enoic acid?
The InChIKey is PGZYFKWYHCLTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-8(7-10(12)13)11(14)15-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13).
What are the key properties of 3-phenoxycarbonylbut-3-enoic acid?
3-phenoxycarbonylbut-3-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 23499954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).