[2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate

C19H36O4S2 — CID 58616552

IUPAC[2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate
SMILESCSCC(C)C(=O)OC(C)(C)CCCC(C)(C)OC(=O)C(C)CSC
InChIInChI=1S/C19H36O4S2/c1-14(12-24-7)16(20)22-18(3,4)10-9-11-19(5,6)23-17(21)15(2)13-25-8/h14-15H,9-13H2,1-8H3
InChIKeyKIVQPXLNBZCIAM-UHFFFAOYSA-N
MW392.63 g/mol
LogP4.80
Rot. Bonds12

About [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate

[2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate (PubChem CID 58616552) has the molecular formula C19H36O4S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate
PubChem CID58616552
Molecular FormulaC19H36O4S2
Molecular Weight392.63 g/mol
Exact Mass392.21
IUPAC Name[2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate
SMILESCSCC(C)C(=O)OC(C)(C)CCCC(C)(C)OC(=O)C(C)CSC
InChIInChI=1S/C19H36O4S2/c1-14(12-24-7)16(20)22-18(3,4)10-9-11-19(5,6)23-17(21)15(2)13-25-8/h14-15H,9-13H2,1-8H3
InChIKeyKIVQPXLNBZCIAM-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate?
The IUPAC name of [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate (CID 58616552) is [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate.
What is the SMILES notation for [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate?
The canonical SMILES for [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate is CSCC(C)C(=O)OC(C)(C)CCCC(C)(C)OC(=O)C(C)CSC.
What is the InChIKey of [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate?
The InChIKey is KIVQPXLNBZCIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4S2/c1-14(12-24-7)16(20)22-18(3,4)10-9-11-19(5,6)23-17(21)15(2)13-25-8/h14-15H,9-13H2,1-8H3.
What are the key properties of [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate?
[2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate has a molecular weight of 392.63 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-6-(2-methyl-3-methylsulfanylpropanoyl)oxyheptan-2-yl] 2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 58616552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).