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

C9H14O3 — CID 13199938

IUPAC4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one
SMILESCC1=C(O)C(=O)OC1CC(C)C
InChIInChI=1S/C9H14O3/c1-5(2)4-7-6(3)8(10)9(11)12-7/h5,7,10H,4H2,1-3H3
InChIKeyHQDWDTNWVCNBCQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.79
Rot. Bonds2

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

4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one (PubChem CID 13199938) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one
PubChem CID13199938
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one
SMILESCC1=C(O)C(=O)OC1CC(C)C
InChIInChI=1S/C9H14O3/c1-5(2)4-7-6(3)8(10)9(11)12-7/h5,7,10H,4H2,1-3H3
InChIKeyHQDWDTNWVCNBCQ-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one?
The IUPAC name of 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one (CID 13199938) is 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one.
What is the SMILES notation for 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one?
The canonical SMILES for 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one is CC1=C(O)C(=O)OC1CC(C)C.
What is the InChIKey of 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one?
The InChIKey is HQDWDTNWVCNBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)4-7-6(3)8(10)9(11)12-7/h5,7,10H,4H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one?
4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-2-(2-methylpropyl)-2H-furan-5-one is sourced from PubChem (CID 13199938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).