(3S)-3-methylpentanoic acid

C6H12O2 — CID 642230

IUPAC(3S)-3-methylpentanoic acid
SMILESCC[C@H](C)CC(=O)O
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKeyIGIDLTISMCAULB-YFKPBYRVSA-N
MW116.16 g/mol
LogP1.51
Rot. Bonds3

About (3S)-3-methylpentanoic acid

(3S)-3-methylpentanoic acid (PubChem CID 642230) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (3S)-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-methylpentanoic acid
PubChem CID642230
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(3S)-3-methylpentanoic acid
SMILESCC[C@H](C)CC(=O)O
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKeyIGIDLTISMCAULB-YFKPBYRVSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylpentanoic acid?
The IUPAC name of (3S)-3-methylpentanoic acid (CID 642230) is (3S)-3-methylpentanoic acid.
What is the SMILES notation for (3S)-3-methylpentanoic acid?
The canonical SMILES for (3S)-3-methylpentanoic acid is CC[C@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-methylpentanoic acid?
The InChIKey is IGIDLTISMCAULB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1.
What are the key properties of (3S)-3-methylpentanoic acid?
(3S)-3-methylpentanoic acid has a molecular weight of 116.16 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylpentanoic acid is sourced from PubChem (CID 642230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).