methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate

C14H26O3S — CID 18947584

IUPACmethyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate
SMILESCCC(CC)(CC(=O)CSC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H26O3S/c1-7-14(8-2,12(16)17-6)9-11(15)10-18-13(3,4)5/h7-10H2,1-6H3
InChIKeyVPOGJYLBJOEBFR-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.46
Rot. Bonds7

About methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate

methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate (PubChem CID 18947584) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate
PubChem CID18947584
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namemethyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate
SMILESCCC(CC)(CC(=O)CSC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H26O3S/c1-7-14(8-2,12(16)17-6)9-11(15)10-18-13(3,4)5/h7-10H2,1-6H3
InChIKeyVPOGJYLBJOEBFR-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate?
The IUPAC name of methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate (CID 18947584) is methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate.
What is the SMILES notation for methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate?
The canonical SMILES for methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate is CCC(CC)(CC(=O)CSC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate?
The InChIKey is VPOGJYLBJOEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-7-14(8-2,12(16)17-6)9-11(15)10-18-13(3,4)5/h7-10H2,1-6H3.
What are the key properties of methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate?
methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate has a molecular weight of 274.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoate is sourced from PubChem (CID 18947584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).