4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one

C12H14O5 — CID 147126194

IUPAC4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one
SMILESC=C(C)C(O)CC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H14O5/c1-6(2)8(13)5-10(15)11-9(14)4-7(3)17-12(11)16/h4,8,13-14H,1,5H2,2-3H3
InChIKeyBPIADNARPRPRDK-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.16
Rot. Bonds4

About 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one

4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one (PubChem CID 147126194) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one
PubChem CID147126194
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one
SMILESC=C(C)C(O)CC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H14O5/c1-6(2)8(13)5-10(15)11-9(14)4-7(3)17-12(11)16/h4,8,13-14H,1,5H2,2-3H3
InChIKeyBPIADNARPRPRDK-UHFFFAOYSA-N
XLogP1.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.16
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 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one (CID 147126194) is 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one is C=C(C)C(O)CC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one?
The InChIKey is BPIADNARPRPRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-6(2)8(13)5-10(15)11-9(14)4-7(3)17-12(11)16/h4,8,13-14H,1,5H2,2-3H3.
What are the key properties of 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one?
4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one has a molecular weight of 238.24 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-hydroxy-4-methylpent-4-enoyl)-6-methylpyran-2-one is sourced from PubChem (CID 147126194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).