(3S)-1-hydroxy-3-methylpentan-2-one

C6H12O2 — CID 124512574

IUPAC(3S)-1-hydroxy-3-methylpentan-2-one
SMILESCC[C@H](C)C(=O)CO
InChIInChI=1S/C6H12O2/c1-3-5(2)6(8)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyFBLPDPUHAXQBLV-YFKPBYRVSA-N
MW116.16 g/mol
LogP0.59
Rot. Bonds3

About (3S)-1-hydroxy-3-methylpentan-2-one

(3S)-1-hydroxy-3-methylpentan-2-one (PubChem CID 124512574) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (3S)-1-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S)-1-hydroxy-3-methylpentan-2-one
PubChem CID124512574
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(3S)-1-hydroxy-3-methylpentan-2-one
SMILESCC[C@H](C)C(=O)CO
InChIInChI=1S/C6H12O2/c1-3-5(2)6(8)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyFBLPDPUHAXQBLV-YFKPBYRVSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-hydroxy-3-methylpentan-2-one?
The IUPAC name of (3S)-1-hydroxy-3-methylpentan-2-one (CID 124512574) is (3S)-1-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for (3S)-1-hydroxy-3-methylpentan-2-one?
The canonical SMILES for (3S)-1-hydroxy-3-methylpentan-2-one is CC[C@H](C)C(=O)CO.
What is the InChIKey of (3S)-1-hydroxy-3-methylpentan-2-one?
The InChIKey is FBLPDPUHAXQBLV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5(2)6(8)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-1-hydroxy-3-methylpentan-2-one?
(3S)-1-hydroxy-3-methylpentan-2-one has a molecular weight of 116.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 124512574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).