5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid

C12H16O6 — CID 87088681

IUPAC5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=CC1(CCC=CC(=O)O)CO1
InChIInChI=1S/C8H10O4.C4H6O2/c9-5-8(6-12-8)4-2-1-3-7(10)11;1-3(2)4(5)6/h1,3,5H,2,4,6H2,(H,10,11);1H2,2H3,(H,5,6)
InChIKeyDMHXFTGERNVELK-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.02
Rot. Bonds6

About 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid

5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid (PubChem CID 87088681) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid
PubChem CID87088681
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=CC1(CCC=CC(=O)O)CO1
InChIInChI=1S/C8H10O4.C4H6O2/c9-5-8(6-12-8)4-2-1-3-7(10)11;1-3(2)4(5)6/h1,3,5H,2,4,6H2,(H,10,11);1H2,2H3,(H,5,6)
InChIKeyDMHXFTGERNVELK-UHFFFAOYSA-N
XLogP1.02
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid (CID 87088681) is 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.O=CC1(CCC=CC(=O)O)CO1.
What is the InChIKey of 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid?
The InChIKey is DMHXFTGERNVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C4H6O2/c9-5-8(6-12-8)4-2-1-3-7(10)11;1-3(2)4(5)6/h1,3,5H,2,4,6H2,(H,10,11);1H2,2H3,(H,5,6).
What are the key properties of 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid?
5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 87088681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).