methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate

C9H16O3 — CID 170849534

IUPACmethyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
SMILESCOC(=O)C[C@@H](C)[C@H](C)C(C)=O
InChIInChI=1S/C9H16O3/c1-6(5-9(11)12-4)7(2)8(3)10/h6-7H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyRDAXGJABLPIQTE-RQJHMYQMSA-N
MW172.22 g/mol
LogP1.41
Rot. Bonds4

About methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate

methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate (PubChem CID 170849534) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
PubChem CID170849534
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
SMILESCOC(=O)C[C@@H](C)[C@H](C)C(C)=O
InChIInChI=1S/C9H16O3/c1-6(5-9(11)12-4)7(2)8(3)10/h6-7H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyRDAXGJABLPIQTE-RQJHMYQMSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 3-methyl-5-oxohexanoate
CID 13198405
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3,3-dichloropropanoate
CID 522760
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate?
The IUPAC name of methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate (CID 170849534) is methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate.
What is the SMILES notation for methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate?
The canonical SMILES for methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate is COC(=O)C[C@@H](C)[C@H](C)C(C)=O.
What is the InChIKey of methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate?
The InChIKey is RDAXGJABLPIQTE-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(5-9(11)12-4)7(2)8(3)10/h6-7H,5H2,1-4H3/t6-,7+/m1/s1.
What are the key properties of methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate?
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate is sourced from PubChem (CID 170849534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).