dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate

C31H60O3S2 — CID 139587155

IUPACdodecyl 3-(3-oxohexadecyldisulfanyl)propanoate
SMILESCCCCCCCCCCCCCC(=O)CCSSCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C31H60O3S2/c1-3-5-7-9-11-13-15-16-18-20-22-24-30(32)25-28-35-36-29-26-31(33)34-27-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyCFXOPFRPRLEYNQ-UHFFFAOYSA-N
MW544.95 g/mol
LogP10.88
Rot. Bonds30

About dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate

dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate (PubChem CID 139587155) has the molecular formula C31H60O3S2 and a molecular weight of 544.95 g/mol. Its IUPAC name is dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate.

Molecular Properties

Compound Namedodecyl 3-(3-oxohexadecyldisulfanyl)propanoate
PubChem CID139587155
Molecular FormulaC31H60O3S2
Molecular Weight544.95 g/mol
Exact Mass544.40
IUPAC Namedodecyl 3-(3-oxohexadecyldisulfanyl)propanoate
SMILESCCCCCCCCCCCCCC(=O)CCSSCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C31H60O3S2/c1-3-5-7-9-11-13-15-16-18-20-22-24-30(32)25-28-35-36-29-26-31(33)34-27-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyCFXOPFRPRLEYNQ-UHFFFAOYSA-N
XLogP10.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate?
The IUPAC name of dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate (CID 139587155) is dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate.
What is the SMILES notation for dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate?
The canonical SMILES for dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate is CCCCCCCCCCCCCC(=O)CCSSCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate?
The InChIKey is CFXOPFRPRLEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O3S2/c1-3-5-7-9-11-13-15-16-18-20-22-24-30(32)25-28-35-36-29-26-31(33)34-27-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate?
dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate has a molecular weight of 544.95 g/mol, XLogP of 10.88, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate is sourced from PubChem (CID 139587155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).