4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one

C9H14O3 — CID 10035024

IUPAC4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one
SMILESCC1=C(C(O)C(C)C)C(=O)OC1
InChIInChI=1S/C9H14O3/c1-5(2)8(10)7-6(3)4-12-9(7)11/h5,8,10H,4H2,1-3H3
InChIKeyDCFNBDGRGYBBDN-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one

4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one (PubChem CID 10035024) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one
PubChem CID10035024
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one
SMILESCC1=C(C(O)C(C)C)C(=O)OC1
InChIInChI=1S/C9H14O3/c1-5(2)8(10)7-6(3)4-12-9(7)11/h5,8,10H,4H2,1-3H3
InChIKeyDCFNBDGRGYBBDN-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one?
The IUPAC name of 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one (CID 10035024) is 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one is CC1=C(C(O)C(C)C)C(=O)OC1.
What is the InChIKey of 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one?
The InChIKey is DCFNBDGRGYBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)8(10)7-6(3)4-12-9(7)11/h5,8,10H,4H2,1-3H3.
What are the key properties of 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one?
4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 10035024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).