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

C10H14O3 — CID 54687504

IUPAC3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C(C)=C1O
InChIInChI=1S/C10H14O3/c1-6(2)4-5-8-9(11)7(3)10(12)13-8/h4,8,11H,5H2,1-3H3
InChIKeyDDQTWURLJZDCAH-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.10
Rot. Bonds2

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

3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one (PubChem CID 54687504) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one
PubChem CID54687504
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C(C)=C1O
InChIInChI=1S/C10H14O3/c1-6(2)4-5-8-9(11)7(3)10(12)13-8/h4,8,11H,5H2,1-3H3
InChIKeyDDQTWURLJZDCAH-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.10
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-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one (CID 54687504) is 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one is CC(C)=CCC1OC(=O)C(C)=C1O.
What is the InChIKey of 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The InChIKey is DDQTWURLJZDCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(2)4-5-8-9(11)7(3)10(12)13-8/h4,8,11H,5H2,1-3H3.
What are the key properties of 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one has a molecular weight of 182.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one is sourced from PubChem (CID 54687504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).