2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid

C11H14O6 — CID 58695228

IUPAC2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid
SMILESCC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O
InChIInChI=1S/C11H14O6/c1-3-6-7(4-9(12)13)8(10(14)16-2)5-17-11(6)15/h3,5,7,11,15H,4H2,1-2H3,(H,12,13)
InChIKeyFIKLMMHLPVXWJN-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.43
Rot. Bonds3

About 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid

2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid (PubChem CID 58695228) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid
PubChem CID58695228
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid
SMILESCC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O
InChIInChI=1S/C11H14O6/c1-3-6-7(4-9(12)13)8(10(14)16-2)5-17-11(6)15/h3,5,7,11,15H,4H2,1-2H3,(H,12,13)
InChIKeyFIKLMMHLPVXWJN-UHFFFAOYSA-N
XLogP0.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid?
The IUPAC name of 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid (CID 58695228) is 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid.
What is the SMILES notation for 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid?
The canonical SMILES for 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid is CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O.
What is the InChIKey of 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid?
The InChIKey is FIKLMMHLPVXWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-6-7(4-9(12)13)8(10(14)16-2)5-17-11(6)15/h3,5,7,11,15H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid?
2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid has a molecular weight of 242.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl)acetic acid is sourced from PubChem (CID 58695228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).