(3S)-3-hydroxy-5,5-dimethylhexanoic acid

C8H16O3 — CID 14545623

IUPAC(3S)-3-hydroxy-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C[C@H](O)CC(=O)O
InChIInChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyPHACRADGRHURFF-ZCFIWIBFSA-N
MW160.21 g/mol
LogP1.26
Rot. Bonds3

About (3S)-3-hydroxy-5,5-dimethylhexanoic acid

(3S)-3-hydroxy-5,5-dimethylhexanoic acid (PubChem CID 14545623) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (3S)-3-hydroxy-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-5,5-dimethylhexanoic acid
PubChem CID14545623
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(3S)-3-hydroxy-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C[C@H](O)CC(=O)O
InChIInChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyPHACRADGRHURFF-ZCFIWIBFSA-N
XLogP1.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5,5-dimethylhexanoic acid?
The IUPAC name of (3S)-3-hydroxy-5,5-dimethylhexanoic acid (CID 14545623) is (3S)-3-hydroxy-5,5-dimethylhexanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-5,5-dimethylhexanoic acid?
The canonical SMILES for (3S)-3-hydroxy-5,5-dimethylhexanoic acid is CC(C)(C)C[C@H](O)CC(=O)O.
What is the InChIKey of (3S)-3-hydroxy-5,5-dimethylhexanoic acid?
The InChIKey is PHACRADGRHURFF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1.
What are the key properties of (3S)-3-hydroxy-5,5-dimethylhexanoic acid?
(3S)-3-hydroxy-5,5-dimethylhexanoic acid has a molecular weight of 160.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5,5-dimethylhexanoic acid is sourced from PubChem (CID 14545623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).