2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid

C15H18O6 — CID 67319590

IUPAC2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)c1ccc(O)c(OC)c1CC
InChIInChI=1S/C15H18O6/c1-4-8(12(14(17)18)15(19)20)10-6-7-11(16)13(21-3)9(10)5-2/h6-7,16H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyNCJWIDCXGFKCOZ-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.30
Rot. Bonds6

About 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid

2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid (PubChem CID 67319590) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid
PubChem CID67319590
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)c1ccc(O)c(OC)c1CC
InChIInChI=1S/C15H18O6/c1-4-8(12(14(17)18)15(19)20)10-6-7-11(16)13(21-3)9(10)5-2/h6-7,16H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyNCJWIDCXGFKCOZ-UHFFFAOYSA-N
XLogP2.30
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid?
The IUPAC name of 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid (CID 67319590) is 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid?
The canonical SMILES for 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid is CCC(=C(C(=O)O)C(=O)O)c1ccc(O)c(OC)c1CC.
What is the InChIKey of 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid?
The InChIKey is NCJWIDCXGFKCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-8(12(14(17)18)15(19)20)10-6-7-11(16)13(21-3)9(10)5-2/h6-7,16H,4-5H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid?
2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid has a molecular weight of 294.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid is sourced from PubChem (CID 67319590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).