[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate

C85H164O8S4 — CID 19990209

IUPAC[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
SMILESCCCCCCCCCCCCCCCCSC(C)CC(=O)OCC(COC(=O)CC(C)SCCCCCCCCCCCCCCCC)(COC(=O)CC(C)SCCCCCCCCCCCCCCCC)COC(=O)CC(C)SCCCCCCCCCCCCCCCC
InChIInChI=1S/C85H164O8S4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-94-77(5)69-81(86)90-73-85(74-91-82(87)70-78(6)95-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2,75-92-83(88)71-79(7)96-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)76-93-84(89)72-80(8)97-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h77-80H,9-76H2,1-8H3
InChIKeyMNNVPBKNNZDNRZ-UHFFFAOYSA-N
MW1442.51 g/mol
LogP28.12
Rot. Bonds80

About [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate

[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate (PubChem CID 19990209) has the molecular formula C85H164O8S4 and a molecular weight of 1442.51 g/mol. Its IUPAC name is [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate.

Molecular Properties

Compound Name[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
PubChem CID19990209
Molecular FormulaC85H164O8S4
Molecular Weight1442.51 g/mol
Exact Mass1441.13
IUPAC Name[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
SMILESCCCCCCCCCCCCCCCCSC(C)CC(=O)OCC(COC(=O)CC(C)SCCCCCCCCCCCCCCCC)(COC(=O)CC(C)SCCCCCCCCCCCCCCCC)COC(=O)CC(C)SCCCCCCCCCCCCCCCC
InChIInChI=1S/C85H164O8S4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-94-77(5)69-81(86)90-73-85(74-91-82(87)70-78(6)95-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2,75-92-83(88)71-79(7)96-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)76-93-84(89)72-80(8)97-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h77-80H,9-76H2,1-8H3
InChIKeyMNNVPBKNNZDNRZ-UHFFFAOYSA-N
XLogP28.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds80
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.51
LogP ≤ 528.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate 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

ethyl 3-octylsulfanylbutanoate
CID 101473802
methyl 3-nonylsulfanylbutanoate
CID 66115524
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
propyl 3-propylsulfanylbutanoate
CID 88902575
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate?
The IUPAC name of [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate (CID 19990209) is [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate.
What is the SMILES notation for [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate?
The canonical SMILES for [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate is CCCCCCCCCCCCCCCCSC(C)CC(=O)OCC(COC(=O)CC(C)SCCCCCCCCCCCCCCCC)(COC(=O)CC(C)SCCCCCCCCCCCCCCCC)COC(=O)CC(C)SCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate?
The InChIKey is MNNVPBKNNZDNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H164O8S4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-94-77(5)69-81(86)90-73-85(74-91-82(87)70-78(6)95-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2,75-92-83(88)71-79(7)96-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)76-93-84(89)72-80(8)97-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h77-80H,9-76H2,1-8H3.
What are the key properties of [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate?
[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate has a molecular weight of 1442.51 g/mol, XLogP of 28.12, 80 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate is sourced from PubChem (CID 19990209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).