3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid

C15H18O5 — CID 3577559

IUPAC3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
SMILESCCOC(=O)C(CC(=O)O)=C(C)c1cccc(OC)c1
InChIInChI=1S/C15H18O5/c1-4-20-15(18)13(9-14(16)17)10(2)11-6-5-7-12(8-11)19-3/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyYFEDYDLKTLGQEV-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.51
Rot. Bonds6

About 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid

3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid (PubChem CID 3577559) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
PubChem CID3577559
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
SMILESCCOC(=O)C(CC(=O)O)=C(C)c1cccc(OC)c1
InChIInChI=1S/C15H18O5/c1-4-20-15(18)13(9-14(16)17)10(2)11-6-5-7-12(8-11)19-3/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyYFEDYDLKTLGQEV-UHFFFAOYSA-N
XLogP2.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-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-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
2-(ethylamino)-1-(3-methoxyphenyl)ethanone
CID 82101988
ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 117059022
ethyl (2E,4E)-5-(3-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 88605067
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 54706147
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
CID 12557671
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid (CID 3577559) is 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid is CCOC(=O)C(CC(=O)O)=C(C)c1cccc(OC)c1.
What is the InChIKey of 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid?
The InChIKey is YFEDYDLKTLGQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-20-15(18)13(9-14(16)17)10(2)11-6-5-7-12(8-11)19-3/h5-8H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid?
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid is sourced from PubChem (CID 3577559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).