2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one

C12H18O5 — CID 25009282

IUPAC2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one
SMILESCOCOC1=C(C)C(=O)OC1C/C=C(\C)CO
InChIInChI=1S/C12H18O5/c1-8(6-13)4-5-10-11(16-7-15-3)9(2)12(14)17-10/h4,10,13H,5-7H2,1-3H3/b8-4+
InChIKeyRRECMQTWLMYRCO-XBXARRHUSA-N
MW242.27 g/mol
LogP1.13
Rot. Bonds6

About 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one

2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one (PubChem CID 25009282) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one
PubChem CID25009282
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one
SMILESCOCOC1=C(C)C(=O)OC1C/C=C(\C)CO
InChIInChI=1S/C12H18O5/c1-8(6-13)4-5-10-11(16-7-15-3)9(2)12(14)17-10/h4,10,13H,5-7H2,1-3H3/b8-4+
InChIKeyRRECMQTWLMYRCO-XBXARRHUSA-N
XLogP1.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
The IUPAC name of 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one (CID 25009282) is 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one is COCOC1=C(C)C(=O)OC1C/C=C(\C)CO.
What is the InChIKey of 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
The InChIKey is RRECMQTWLMYRCO-XBXARRHUSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(6-13)4-5-10-11(16-7-15-3)9(2)12(14)17-10/h4,10,13H,5-7H2,1-3H3/b8-4+.
What are the key properties of 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one has a molecular weight of 242.27 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one is sourced from PubChem (CID 25009282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).