2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate

C16H30O3S — CID 118603837

IUPAC2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate
SMILESCC(=O)C(CCCSC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C16H30O3S/c1-12(17)13(9-8-10-20-16(5,6)7)14(18)19-11-15(2,3)4/h13H,8-11H2,1-7H3
InChIKeyFDZXPVIKLMBDBK-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.09
Rot. Bonds7

About 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate

2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate (PubChem CID 118603837) has the molecular formula C16H30O3S and a molecular weight of 302.48 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate
PubChem CID118603837
Molecular FormulaC16H30O3S
Molecular Weight302.48 g/mol
Exact Mass302.19
IUPAC Name2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate
SMILESCC(=O)C(CCCSC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C16H30O3S/c1-12(17)13(9-8-10-20-16(5,6)7)14(18)19-11-15(2,3)4/h13H,8-11H2,1-7H3
InChIKeyFDZXPVIKLMBDBK-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate?
The IUPAC name of 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate (CID 118603837) is 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate?
The canonical SMILES for 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate is CC(=O)C(CCCSC(C)(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate?
The InChIKey is FDZXPVIKLMBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S/c1-12(17)13(9-8-10-20-16(5,6)7)14(18)19-11-15(2,3)4/h13H,8-11H2,1-7H3.
What are the key properties of 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate?
2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate has a molecular weight of 302.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate is sourced from PubChem (CID 118603837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).