(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid

C9H18O3 — CID 170912877

IUPAC(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18O3/c1-6(2)4-5-8(7(3)10)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyKXQPOWMNTUTUIX-GVHYBUMESA-N
MW174.24 g/mol
LogP1.50
Rot. Bonds5

About (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid

(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid (PubChem CID 170912877) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid
PubChem CID170912877
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18O3/c1-6(2)4-5-8(7(3)10)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyKXQPOWMNTUTUIX-GVHYBUMESA-N
XLogP1.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-Hydroxy-5,5-dimethylhexanoic acid
CID 192450
3-Hydroxy-5-methylhexanoic acid
CID 193804
3-Hydroxyvalproic acid
CID 134459
3-Hydroxy-16-methyl-heptadecanoic acid
CID 342516
(3R)-3-hydroxy-5-methylhexanoic acid
CID 11105501
3-Hydroxy-4-methylhexanoic acid
CID 22471996
Hexaneperoxoic acid, 2-ethyl-, 3-hydroxy-1,1-dimethylbutyl ester
CID 53688893
(3r)-3-Hydroxy-5,5-Dimethylhexanoic Acid
CID 14545622
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656
Methyl 3-hydroxy-2-tetradecyloctadecanoate
CID 537337
3-Hydroxy-2-methyloctanoic acid
CID 12561826
Valsafungin A
CID 139591374

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid (CID 170912877) is (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid?
The canonical SMILES for (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid is CC(C)CCC(C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid?
The InChIKey is KXQPOWMNTUTUIX-GVHYBUMESA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)4-5-8(7(3)10)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t7-,8?/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid?
(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid is sourced from PubChem (CID 170912877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).