methyl 3-hydroxy-2-methylhexanoate

C8H16O3 — CID 12755433

IUPACmethyl 3-hydroxy-2-methylhexanoate
SMILESCCCC(O)C(C)C(=O)OC
InChIInChI=1S/C8H16O3/c1-4-5-7(9)6(2)8(10)11-3/h6-7,9H,4-5H2,1-3H3
InChIKeyZOXSNMQWSRADLU-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.96
Rot. Bonds4

About methyl 3-hydroxy-2-methylhexanoate

methyl 3-hydroxy-2-methylhexanoate (PubChem CID 12755433) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylhexanoate
PubChem CID12755433
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namemethyl 3-hydroxy-2-methylhexanoate
SMILESCCCC(O)C(C)C(=O)OC
InChIInChI=1S/C8H16O3/c1-4-5-7(9)6(2)8(10)11-3/h6-7,9H,4-5H2,1-3H3
InChIKeyZOXSNMQWSRADLU-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-hydroxyhexanoate
CID 61293
Methyl 3-hydroxyhexanoate
CID 519845
3-Hydroxy-5-methylhexanoic acid
CID 193804
3-Hydroxy-5,5-dimethylhexanoic acid
CID 192450
3-Hydroxy-2-methylvaleric acid
CID 152968
3-Hydroxyvalproic acid
CID 134459
Ethyl (S)-3-hydroxyhexanoate
CID 440151
(3R)-3-hydroxy-5-methylhexanoic acid
CID 11105501
3-Hydroxy-4-methylhexanoic acid
CID 22471996
Ethyl (R)-3-hydroxyhexanoate
CID 440150
(3r)-3-Hydroxy-5,5-Dimethylhexanoic Acid
CID 14545622
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylhexanoate?
The IUPAC name of methyl 3-hydroxy-2-methylhexanoate (CID 12755433) is methyl 3-hydroxy-2-methylhexanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylhexanoate?
The canonical SMILES for methyl 3-hydroxy-2-methylhexanoate is CCCC(O)C(C)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-methylhexanoate?
The InChIKey is ZOXSNMQWSRADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-5-7(9)6(2)8(10)11-3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2-methylhexanoate?
methyl 3-hydroxy-2-methylhexanoate has a molecular weight of 160.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylhexanoate is sourced from PubChem (CID 12755433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).