(2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid

C8H16O3 — CID 170916760

IUPAC(2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid
SMILESCCCCC(C(=O)O)[C@@H](C)O
InChIInChI=1S/C8H16O3/c1-3-4-5-7(6(2)9)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7?/m1/s1
InChIKeyBCOAGGBLPHKCCU-ULUSZKPHSA-N
MW160.21 g/mol
LogP1.26
Rot. Bonds5

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

(2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid (PubChem CID 170916760) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid
PubChem CID170916760
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid
SMILESCCCCC(C(=O)O)[C@@H](C)O
InChIInChI=1S/C8H16O3/c1-3-4-5-7(6(2)9)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7?/m1/s1
InChIKeyBCOAGGBLPHKCCU-ULUSZKPHSA-N
XLogP1.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

3-(Hydroxymethyl)-2-heptanone
CID 5362561
4-Hydroxyvalproic acid
CID 134467
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
trans-Ethyl 2-hydroxycyclohexanecarboxylate
CID 1268212
2-Hydroxycyclopentane-1-carboxylic acid
CID 552195
methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate
CID 642634
(3R)-3-hydroxy-5-methylhexanoic acid
CID 11105501
(1R,2R)-2-hydroxycyclopentane-1-carboxylic acid
CID 12924462
3-Hydroxy-4-methylhexanoic acid
CID 22471996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid (CID 170916760) is (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid?
The canonical SMILES for (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid is CCCCC(C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid?
The InChIKey is BCOAGGBLPHKCCU-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-4-5-7(6(2)9)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7?/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid?
(2S)-2-[(1R)-1-hydroxyethyl]hexanoic acid has a molecular weight of 160.21 g/mol, XLogP of 1.26, 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]hexanoic acid is sourced from PubChem (CID 170916760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).