3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one

C9H12O3 — CID 54714460

IUPAC3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1=C(O)COC1=O
InChIInChI=1S/C9H12O3/c1-6(2)3-4-7-8(10)5-12-9(7)11/h3,10H,4-5H2,1-2H3
InChIKeyRTVHNITULMBXKJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds2

About 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one

3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one (PubChem CID 54714460) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one
PubChem CID54714460
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1=C(O)COC1=O
InChIInChI=1S/C9H12O3/c1-6(2)3-4-7-8(10)5-12-9(7)11/h3,10H,4-5H2,1-2H3
InChIKeyRTVHNITULMBXKJ-UHFFFAOYSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one (CID 54714460) is 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one is CC(C)=CCC1=C(O)COC1=O.
What is the InChIKey of 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one?
The InChIKey is RTVHNITULMBXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)3-4-7-8(10)5-12-9(7)11/h3,10H,4-5H2,1-2H3.
What are the key properties of 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one?
3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methylbut-2-enyl)-2H-furan-5-one is sourced from PubChem (CID 54714460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).