methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate

C26H50O4S — CID 137426926

IUPACmethyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)OC)C(CC)SC
InChIInChI=1S/C26H50O4S/c1-5-7-8-9-10-11-12-15-19-22-26(28)30-23(24(6-2)31-4)20-17-14-13-16-18-21-25(27)29-3/h23-24H,5-22H2,1-4H3
InChIKeyTYIPGAHGYLKUMV-UHFFFAOYSA-N
MW458.75 g/mol
LogP7.86
Rot. Bonds22

About methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate

methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate (PubChem CID 137426926) has the molecular formula C26H50O4S and a molecular weight of 458.75 g/mol. Its IUPAC name is methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate.

Molecular Properties

Compound Namemethyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate
PubChem CID137426926
Molecular FormulaC26H50O4S
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Namemethyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)OC)C(CC)SC
InChIInChI=1S/C26H50O4S/c1-5-7-8-9-10-11-12-15-19-22-26(28)30-23(24(6-2)31-4)20-17-14-13-16-18-21-25(27)29-3/h23-24H,5-22H2,1-4H3
InChIKeyTYIPGAHGYLKUMV-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.86
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 methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate?
The IUPAC name of methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate (CID 137426926) is methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate.
What is the SMILES notation for methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate?
The canonical SMILES for methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate is CCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)OC)C(CC)SC.
What is the InChIKey of methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate?
The InChIKey is TYIPGAHGYLKUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S/c1-5-7-8-9-10-11-12-15-19-22-26(28)30-23(24(6-2)31-4)20-17-14-13-16-18-21-25(27)29-3/h23-24H,5-22H2,1-4H3.
What are the key properties of methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate?
methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate has a molecular weight of 458.75 g/mol, XLogP of 7.86, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate is sourced from PubChem (CID 137426926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).