methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate

C12H22O3S — CID 15035410

IUPACmethyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
SMILESCCCCSCC(=O)CC(C)(C)C(=O)OC
InChIInChI=1S/C12H22O3S/c1-5-6-7-16-9-10(13)8-12(2,3)11(14)15-4/h5-9H2,1-4H3
InChIKeyIKMFGMGRLUAJQC-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.68
Rot. Bonds8

About methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate

methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate (PubChem CID 15035410) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
PubChem CID15035410
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
SMILESCCCCSCC(=O)CC(C)(C)C(=O)OC
InChIInChI=1S/C12H22O3S/c1-5-6-7-16-9-10(13)8-12(2,3)11(14)15-4/h5-9H2,1-4H3
InChIKeyIKMFGMGRLUAJQC-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The IUPAC name of methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate (CID 15035410) is methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate.
What is the SMILES notation for methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The canonical SMILES for methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate is CCCCSCC(=O)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The InChIKey is IKMFGMGRLUAJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-5-6-7-16-9-10(13)8-12(2,3)11(14)15-4/h5-9H2,1-4H3.
What are the key properties of methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate has a molecular weight of 246.37 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 15035410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).