methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate

C9H16O4 — CID 155654768

IUPACmethyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)[C@@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C9H16O4/c1-9(2,3)7(11)5-6(10)8(12)13-4/h6,10H,5H2,1-4H3/t6-/m0/s1
InChIKeyDHZWKLIZBXUFDS-LURJTMIESA-N
MW188.22 g/mol
LogP0.53
Rot. Bonds3

About methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate

methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate (PubChem CID 155654768) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
PubChem CID155654768
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)[C@@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C9H16O4/c1-9(2,3)7(11)5-6(10)8(12)13-4/h6,10H,5H2,1-4H3/t6-/m0/s1
InChIKeyDHZWKLIZBXUFDS-LURJTMIESA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
methyl (2R)-2-hydroxy-4,4-dimethylpentanoate
CID 59424547
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 139757368
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
methyl (5R)-5-amino-2-hydroxy-4-oxohexanoate
CID 174417154
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl 2-hydroxypentanoate
CID 543619
methyl 2-hydroxy-3-(methylamino)propanoate
CID 86646378

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate (CID 155654768) is methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate is COC(=O)[C@@H](O)CC(=O)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate?
The InChIKey is DHZWKLIZBXUFDS-LURJTMIESA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2,3)7(11)5-6(10)8(12)13-4/h6,10H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate?
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate has a molecular weight of 188.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 155654768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).