methyl (3S)-5-chloro-3-methyl-5-oxopentanoate

C7H11ClO3 — CID 86665257

IUPACmethyl (3S)-5-chloro-3-methyl-5-oxopentanoate
SMILESCOC(=O)C[C@H](C)CC(=O)Cl
InChIInChI=1S/C7H11ClO3/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyUFNMBAXCMXCHAQ-RXMQYKEDSA-N
MW178.61 g/mol
LogP1.34
Rot. Bonds4

About methyl (3S)-5-chloro-3-methyl-5-oxopentanoate

methyl (3S)-5-chloro-3-methyl-5-oxopentanoate (PubChem CID 86665257) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl (3S)-5-chloro-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-chloro-3-methyl-5-oxopentanoate
PubChem CID86665257
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl (3S)-5-chloro-3-methyl-5-oxopentanoate
SMILESCOC(=O)C[C@H](C)CC(=O)Cl
InChIInChI=1S/C7H11ClO3/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyUFNMBAXCMXCHAQ-RXMQYKEDSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze methyl (3S)-5-chloro-3-methyl-5-oxopentanoate 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-methyl-5-oxohexanoate
CID 13198405
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl 4-(tert-butylamino)-3-methylbutanoate
CID 13402644
methyl 3,3-dichloropropanoate
CID 522760
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-cyano-3-methylbutanoate
CID 83479099
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl (3R)-3-methyl-5-oxoundecanoate
CID 13198418
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-chloro-3-methyl-5-oxopentanoate?
The IUPAC name of methyl (3S)-5-chloro-3-methyl-5-oxopentanoate (CID 86665257) is methyl (3S)-5-chloro-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl (3S)-5-chloro-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl (3S)-5-chloro-3-methyl-5-oxopentanoate is COC(=O)C[C@H](C)CC(=O)Cl.
What is the InChIKey of methyl (3S)-5-chloro-3-methyl-5-oxopentanoate?
The InChIKey is UFNMBAXCMXCHAQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of methyl (3S)-5-chloro-3-methyl-5-oxopentanoate?
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate has a molecular weight of 178.61 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-chloro-3-methyl-5-oxopentanoate is sourced from PubChem (CID 86665257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).