(5S)-5-butyl-4-hydroxy-5-methylfuran-2-one

C9H14O3 — CID 101046884

IUPAC(5S)-5-butyl-4-hydroxy-5-methylfuran-2-one
SMILESCCCC[C@]1(C)OC(=O)C=C1O
InChIInChI=1S/C9H14O3/c1-3-4-5-9(2)7(10)6-8(11)12-9/h6,10H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyWXAUISGCWVHFDS-VIFPVBQESA-N
MW170.21 g/mol
LogP1.93
Rot. Bonds3

About (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one

(5S)-5-butyl-4-hydroxy-5-methylfuran-2-one (PubChem CID 101046884) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-5-butyl-4-hydroxy-5-methylfuran-2-one
PubChem CID101046884
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(5S)-5-butyl-4-hydroxy-5-methylfuran-2-one
SMILESCCCC[C@]1(C)OC(=O)C=C1O
InChIInChI=1S/C9H14O3/c1-3-4-5-9(2)7(10)6-8(11)12-9/h6,10H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyWXAUISGCWVHFDS-VIFPVBQESA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one?
The IUPAC name of (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one (CID 101046884) is (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one.
What is the SMILES notation for (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one?
The canonical SMILES for (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one is CCCC[C@]1(C)OC(=O)C=C1O.
What is the InChIKey of (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one?
The InChIKey is WXAUISGCWVHFDS-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-9(2)7(10)6-8(11)12-9/h6,10H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one?
(5S)-5-butyl-4-hydroxy-5-methylfuran-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyl-4-hydroxy-5-methylfuran-2-one is sourced from PubChem (CID 101046884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).