2-[ethoxy(phenyl)methylidene]propanedioic acid

C12H12O5 — CID 69168972

IUPAC2-[ethoxy(phenyl)methylidene]propanedioic acid
SMILESCCOC(=C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-2-17-10(8-6-4-3-5-7-8)9(11(13)14)12(15)16/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyHXZRREZWOWNVFU-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.60
Rot. Bonds5

About 2-[ethoxy(phenyl)methylidene]propanedioic acid

2-[ethoxy(phenyl)methylidene]propanedioic acid (PubChem CID 69168972) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[ethoxy(phenyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[ethoxy(phenyl)methylidene]propanedioic acid
PubChem CID69168972
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-[ethoxy(phenyl)methylidene]propanedioic acid
SMILESCCOC(=C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-2-17-10(8-6-4-3-5-7-8)9(11(13)14)12(15)16/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyHXZRREZWOWNVFU-UHFFFAOYSA-N
XLogP1.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

CID 158970570
CID 158970570
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
ethyl 2-oxo-2-phenylacetate
CID 15349
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
diphenylmethanimine;ethyl acetate
CID 174383582
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(phenyl)methylidene]propanedioic acid?
The IUPAC name of 2-[ethoxy(phenyl)methylidene]propanedioic acid (CID 69168972) is 2-[ethoxy(phenyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[ethoxy(phenyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[ethoxy(phenyl)methylidene]propanedioic acid is CCOC(=C(C(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[ethoxy(phenyl)methylidene]propanedioic acid?
The InChIKey is HXZRREZWOWNVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-2-17-10(8-6-4-3-5-7-8)9(11(13)14)12(15)16/h3-7H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[ethoxy(phenyl)methylidene]propanedioic acid?
2-[ethoxy(phenyl)methylidene]propanedioic acid has a molecular weight of 236.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(phenyl)methylidene]propanedioic acid is sourced from PubChem (CID 69168972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).