(2S)-2-methoxy-5-methylhexanoic acid

C8H16O3 — CID 158935693

IUPAC(2S)-2-methoxy-5-methylhexanoic acid
SMILESCO[C@@H](CCC(C)C)C(=O)O
InChIInChI=1S/C8H16O3/c1-6(2)4-5-7(11-3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKeyJJPSHXHQIVZHLE-ZETCQYMHSA-N
MW160.21 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-methoxy-5-methylhexanoic acid

(2S)-2-methoxy-5-methylhexanoic acid (PubChem CID 158935693) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (2S)-2-methoxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-5-methylhexanoic acid
PubChem CID158935693
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(2S)-2-methoxy-5-methylhexanoic acid
SMILESCO[C@@H](CCC(C)C)C(=O)O
InChIInChI=1S/C8H16O3/c1-6(2)4-5-7(11-3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKeyJJPSHXHQIVZHLE-ZETCQYMHSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-hydroxy-4-methylpentanoate
CID 112030
2-Hydroxy-5-methylhexanoic acid
CID 19437215
2-Hydroxyisocaproic acid, acetate
CID 13919217
2-Cyclopentyl-2-methoxyacetic acid
CID 19380989
2-Methoxy-4-methylpentanoic acid
CID 21366333
2-Cyclohexyl-2-methoxyacetic acid
CID 21505102
Methyl 2-hydroxy-5,5-dimethylhexanoate
CID 65944782
2-(Tert-butoxy)hexanoic acid
CID 104082301
4-(Propan-2-yl)oxolane-2-carboxylic acid
CID 168754895
(2R)-2-hydroxy-5-methylhexanoic acid
CID 14954368
Ethyl 2-hydroxy-4-methylvalerate, (2R)-
CID 10909860
2-Methoxy-14-methylpentadecanoic acid
CID 11778776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-5-methylhexanoic acid?
The IUPAC name of (2S)-2-methoxy-5-methylhexanoic acid (CID 158935693) is (2S)-2-methoxy-5-methylhexanoic acid.
What is the SMILES notation for (2S)-2-methoxy-5-methylhexanoic acid?
The canonical SMILES for (2S)-2-methoxy-5-methylhexanoic acid is CO[C@@H](CCC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-5-methylhexanoic acid?
The InChIKey is JJPSHXHQIVZHLE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O3/c1-6(2)4-5-7(11-3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1.
What are the key properties of (2S)-2-methoxy-5-methylhexanoic acid?
(2S)-2-methoxy-5-methylhexanoic acid has a molecular weight of 160.21 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-5-methylhexanoic acid is sourced from PubChem (CID 158935693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).