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

C6H12O — CID 6994393

IUPAC(3S)-3-methylpentan-2-one
SMILESCC[C@H](C)C(C)=O
InChIInChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyUIHCLUNTQKBZGK-YFKPBYRVSA-N
MW100.16 g/mol
LogP1.62
Rot. Bonds2

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

(3S)-3-methylpentan-2-one (PubChem CID 6994393) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is (3S)-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S)-3-methylpentan-2-one
PubChem CID6994393
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name(3S)-3-methylpentan-2-one
SMILESCC[C@H](C)C(C)=O
InChIInChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyUIHCLUNTQKBZGK-YFKPBYRVSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylpentan-2-one?
The IUPAC name of (3S)-3-methylpentan-2-one (CID 6994393) is (3S)-3-methylpentan-2-one.
What is the SMILES notation for (3S)-3-methylpentan-2-one?
The canonical SMILES for (3S)-3-methylpentan-2-one is CC[C@H](C)C(C)=O.
What is the InChIKey of (3S)-3-methylpentan-2-one?
The InChIKey is UIHCLUNTQKBZGK-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of (3S)-3-methylpentan-2-one?
(3S)-3-methylpentan-2-one has a molecular weight of 100.16 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylpentan-2-one is sourced from PubChem (CID 6994393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).