ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate

C9H16O5S — CID 71477709

IUPACethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
SMILESCCOC(=O)[C@@](C)(CCC=O)S(C)(=O)=O
InChIInChI=1S/C9H16O5S/c1-4-14-8(11)9(2,6-5-7-10)15(3,12)13/h7H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyFUHCKJVAXOPAPF-SECBINFHSA-N
MW236.29 g/mol
LogP0.33
Rot. Bonds6

About ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate

ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate (PubChem CID 71477709) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
PubChem CID71477709
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Nameethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
SMILESCCOC(=O)[C@@](C)(CCC=O)S(C)(=O)=O
InChIInChI=1S/C9H16O5S/c1-4-14-8(11)9(2,6-5-7-10)15(3,12)13/h7H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyFUHCKJVAXOPAPF-SECBINFHSA-N
XLogP0.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
CID 150773857
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 67248478
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate
CID 54410731
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767
ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 170987161
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate?
The IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate (CID 71477709) is ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate?
The canonical SMILES for ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate is CCOC(=O)[C@@](C)(CCC=O)S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate?
The InChIKey is FUHCKJVAXOPAPF-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O5S/c1-4-14-8(11)9(2,6-5-7-10)15(3,12)13/h7H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate?
ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate has a molecular weight of 236.29 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate is sourced from PubChem (CID 71477709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).