tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate

C24H46O4S — CID 20558314

IUPACtert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate
SMILESCCCCCC(C)(SC(C)(CCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H46O4S/c1-11-13-15-17-23(9,19(25)27-21(3,4)5)29-24(10,18-16-14-12-2)20(26)28-22(6,7)8/h11-18H2,1-10H3
InChIKeyWOFYOPLGBGMHGS-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.08
Rot. Bonds12

About tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate

tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate (PubChem CID 20558314) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate
PubChem CID20558314
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Nametert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate
SMILESCCCCCC(C)(SC(C)(CCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H46O4S/c1-11-13-15-17-23(9,19(25)27-21(3,4)5)29-24(10,18-16-14-12-2)20(26)28-22(6,7)8/h11-18H2,1-10H3
InChIKeyWOFYOPLGBGMHGS-UHFFFAOYSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate?
The IUPAC name of tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate (CID 20558314) is tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate is CCCCCC(C)(SC(C)(CCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate?
The InChIKey is WOFYOPLGBGMHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-11-13-15-17-23(9,19(25)27-21(3,4)5)29-24(10,18-16-14-12-2)20(26)28-22(6,7)8/h11-18H2,1-10H3.
What are the key properties of tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate?
tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate has a molecular weight of 430.70 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate is sourced from PubChem (CID 20558314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).