3,3-diethoxy-2-phenylprop-2-enoic acid

C13H16O4 — CID 129094256

IUPAC3,3-diethoxy-2-phenylprop-2-enoic acid
SMILESCCOC(OCC)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-3-16-13(17-4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyBUQVHSUWLLTXAA-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.51
Rot. Bonds6

About 3,3-diethoxy-2-phenylprop-2-enoic acid

3,3-diethoxy-2-phenylprop-2-enoic acid (PubChem CID 129094256) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,3-diethoxy-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3,3-diethoxy-2-phenylprop-2-enoic acid
PubChem CID129094256
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3,3-diethoxy-2-phenylprop-2-enoic acid
SMILESCCOC(OCC)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-3-16-13(17-4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyBUQVHSUWLLTXAA-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
(E)-2-ethoxy-1,3,4-triphenylbut-2-ene-1,4-dione
CID 23651793
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
CID 158970570
CID 158970570
2-[ethoxy(phenyl)methylidene]propanedioic acid
CID 69168972
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
1,1-diethoxybut-1-en-2-ylbenzene
CID 66973345
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-2-phenylprop-2-enoic acid?
The IUPAC name of 3,3-diethoxy-2-phenylprop-2-enoic acid (CID 129094256) is 3,3-diethoxy-2-phenylprop-2-enoic acid.
What is the SMILES notation for 3,3-diethoxy-2-phenylprop-2-enoic acid?
The canonical SMILES for 3,3-diethoxy-2-phenylprop-2-enoic acid is CCOC(OCC)=C(C(=O)O)c1ccccc1.
What is the InChIKey of 3,3-diethoxy-2-phenylprop-2-enoic acid?
The InChIKey is BUQVHSUWLLTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-13(17-4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3,3-diethoxy-2-phenylprop-2-enoic acid?
3,3-diethoxy-2-phenylprop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-2-phenylprop-2-enoic acid is sourced from PubChem (CID 129094256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).