diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate

C27H50O6S — CID 54386419

IUPACdiethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)OSC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H50O6S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(4)26(29)33-34-24(27(30)32-7-3)22-25(28)31-6-2/h23-24H,5-22H2,1-4H3
InChIKeyVDOAOJIBFRNUEO-UHFFFAOYSA-N
MW502.76 g/mol
LogP7.57
Rot. Bonds23

About diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate

diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate (PubChem CID 54386419) has the molecular formula C27H50O6S and a molecular weight of 502.76 g/mol. Its IUPAC name is diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate
PubChem CID54386419
Molecular FormulaC27H50O6S
Molecular Weight502.76 g/mol
Exact Mass502.33
IUPAC Namediethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)OSC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H50O6S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(4)26(29)33-34-24(27(30)32-7-3)22-25(28)31-6-2/h23-24H,5-22H2,1-4H3
InChIKeyVDOAOJIBFRNUEO-UHFFFAOYSA-N
XLogP7.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;ethyl 2-methyldecanoate
CID 175237590
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
ethyl 2-methylhexanoate
CID 12714009
ethyl 3-butylnonanoate
CID 131636821
diethyl 2-octylbutanedioate
CID 15054026
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
ethyl 3-sulfanyldecanoate
CID 54128261

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate?
The IUPAC name of diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate (CID 54386419) is diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate.
What is the SMILES notation for diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate?
The canonical SMILES for diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate is CCCCCCCCCCCCCCCCC(C)C(=O)OSC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate?
The InChIKey is VDOAOJIBFRNUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(4)26(29)33-34-24(27(30)32-7-3)22-25(28)31-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate?
diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate has a molecular weight of 502.76 g/mol, XLogP of 7.57, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate is sourced from PubChem (CID 54386419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).