3-hydroxy-2,3,5-trimethylhexanoic acid

C9H18O3 — CID 62399218

IUPAC3-hydroxy-2,3,5-trimethylhexanoic acid
SMILESCC(C)CC(C)(O)C(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-6(2)5-9(4,12)7(3)8(10)11/h6-7,12H,5H2,1-4H3,(H,10,11)
InChIKeyQHZSEGDLDXTCEU-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.50
Rot. Bonds4

About 3-hydroxy-2,3,5-trimethylhexanoic acid

3-hydroxy-2,3,5-trimethylhexanoic acid (PubChem CID 62399218) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-hydroxy-2,3,5-trimethylhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-2,3,5-trimethylhexanoic acid
PubChem CID62399218
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-hydroxy-2,3,5-trimethylhexanoic acid
SMILESCC(C)CC(C)(O)C(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-6(2)5-9(4,12)7(3)8(10)11/h6-7,12H,5H2,1-4H3,(H,10,11)
InChIKeyQHZSEGDLDXTCEU-UHFFFAOYSA-N
XLogP1.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
1,1-difluoro-2,4-dimethylpentan-2-ol
CID 80605708
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
(2R,3S)-3-hydroxy-2,3,5-trimethyl-1-morpholin-4-ylhexan-1-one
CID 139039179
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2-amino-4,4,6,6,8-pentamethylnonanoic acid
CID 145315535
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,3,5-trimethylhexanoic acid?
The IUPAC name of 3-hydroxy-2,3,5-trimethylhexanoic acid (CID 62399218) is 3-hydroxy-2,3,5-trimethylhexanoic acid.
What is the SMILES notation for 3-hydroxy-2,3,5-trimethylhexanoic acid?
The canonical SMILES for 3-hydroxy-2,3,5-trimethylhexanoic acid is CC(C)CC(C)(O)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2,3,5-trimethylhexanoic acid?
The InChIKey is QHZSEGDLDXTCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)5-9(4,12)7(3)8(10)11/h6-7,12H,5H2,1-4H3,(H,10,11).
What are the key properties of 3-hydroxy-2,3,5-trimethylhexanoic acid?
3-hydroxy-2,3,5-trimethylhexanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,3,5-trimethylhexanoic acid is sourced from PubChem (CID 62399218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).