(2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid

C8H16O3 — CID 57012715

IUPAC(2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid
SMILESC[C@@H](C[C@H](C)[C@@H](C)O)C(=O)O
InChIInChI=1S/C8H16O3/c1-5(7(3)9)4-6(2)8(10)11/h5-7,9H,4H2,1-3H3,(H,10,11)/t5-,6-,7+/m0/s1
InChIKeyUBWTVULSCRRTFA-LYFYHCNISA-N
MW160.21 g/mol
LogP1.11
Rot. Bonds4

About (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid

(2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid (PubChem CID 57012715) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid
PubChem CID57012715
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid
SMILESC[C@@H](C[C@H](C)[C@@H](C)O)C(=O)O
InChIInChI=1S/C8H16O3/c1-5(7(3)9)4-6(2)8(10)11/h5-7,9H,4H2,1-3H3,(H,10,11)/t5-,6-,7+/m0/s1
InChIKeyUBWTVULSCRRTFA-LYFYHCNISA-N
XLogP1.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Hydroxyvalproic acid
CID 135244
6-(2-Ethyl-5-hydroxy-hexoxy)-6-oxo-hexanoic acid
CID 154455
2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetic acid
CID 51980073
Methyl 2-(3-hydroxycyclobutyl)acetate
CID 57686691
Ethyl 2-(3-hydroxycyclobutyl)acetate
CID 72207861
5-Hydroxy-2-ethylhexanoic acid
CID 187922
Hexanedioic acid--2-ethylhexane-1,3-diol (1/1)
CID 6452813
2,4-Diethylpentane-1,5-diol;hexanedioic acid
CID 159827184
Iron(II) 2-ethylhexano-isopropoxide
CID 121233721
Lithium(1+) 2-[(1r,3r)-3-hydroxycyclobutyl]acetate
CID 170915759
Hexanedioic acid;3-methylpentane-1,5-diol
CID 16213003
cis-2-Methyl-5-hydroxyhexanoic acid
CID 19873756

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid?
The IUPAC name of (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid (CID 57012715) is (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid.
What is the SMILES notation for (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid?
The canonical SMILES for (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid is C[C@@H](C[C@H](C)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid?
The InChIKey is UBWTVULSCRRTFA-LYFYHCNISA-N. The full InChI is InChI=1S/C8H16O3/c1-5(7(3)9)4-6(2)8(10)11/h5-7,9H,4H2,1-3H3,(H,10,11)/t5-,6-,7+/m0/s1.
What are the key properties of (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid?
(2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid has a molecular weight of 160.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-hydroxy-2,4-dimethylhexanoic acid is sourced from PubChem (CID 57012715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).