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

C9H18O3 — CID 83906054

IUPAC2-hydroxy-3,5,5-trimethylhexanoic acid
SMILESCC(CC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C9H18O3/c1-6(5-9(2,3)4)7(10)8(11)12/h6-7,10H,5H2,1-4H3,(H,11,12)
InChIKeyDRVDMFWAHOTLIF-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.50
Rot. Bonds3

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

2-hydroxy-3,5,5-trimethylhexanoic acid (PubChem CID 83906054) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-hydroxy-3,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name2-hydroxy-3,5,5-trimethylhexanoic acid
PubChem CID83906054
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-hydroxy-3,5,5-trimethylhexanoic acid
SMILESCC(CC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C9H18O3/c1-6(5-9(2,3)4)7(10)8(11)12/h6-7,10H,5H2,1-4H3,(H,11,12)
InChIKeyDRVDMFWAHOTLIF-UHFFFAOYSA-N
XLogP1.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

3-Ethyl-2-hydroxyheptanoic acid
CID 44788
2-Hydroxy-5-methylhexanoic acid
CID 19437215
2-Hydroxy-3-methylhexanoic acid
CID 20748880
2-Hydroxy-4-methylhexanoic acid
CID 20339848
Methyl 2-hydroxy-5,5-dimethylhexanoate
CID 65944782
(2R)-2-hydroxy-5-methylhexanoic acid
CID 14954368
2-(3,3-Dimethylcyclobutyl)-2-methoxyacetic acid
CID 165879791
2-Hydroxy-6-methylheptanoic acid
CID 22336415
a-Hydroxy-6-methyloctanoic acid
CID 129827207
2-(1-Ethyl-3-fluorocyclobutyl)-2-hydroxyacetic acid
CID 58564866
2-Hydroxy-4,6,6-trimethylheptanoic acid
CID 256350
Ethyl 2-hydroxy-4-methylhexanoate
CID 65947177

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5,5-trimethylhexanoic acid?
The IUPAC name of 2-hydroxy-3,5,5-trimethylhexanoic acid (CID 83906054) is 2-hydroxy-3,5,5-trimethylhexanoic acid.
What is the SMILES notation for 2-hydroxy-3,5,5-trimethylhexanoic acid?
The canonical SMILES for 2-hydroxy-3,5,5-trimethylhexanoic acid is CC(CC(C)(C)C)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3,5,5-trimethylhexanoic acid?
The InChIKey is DRVDMFWAHOTLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(5-9(2,3)4)7(10)8(11)12/h6-7,10H,5H2,1-4H3,(H,11,12).
What are the key properties of 2-hydroxy-3,5,5-trimethylhexanoic acid?
2-hydroxy-3,5,5-trimethylhexanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5,5-trimethylhexanoic acid is sourced from PubChem (CID 83906054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).