dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate

C49H99O4PS — CID 101318190

IUPACdodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCSP(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C49H99O4PS/c1-4-7-10-13-16-19-25-30-35-40-45-51-49(50)44-39-34-29-24-22-23-28-33-38-43-48-55-54(52-46-41-36-31-26-20-17-14-11-8-5-2)53-47-42-37-32-27-21-18-15-12-9-6-3/h4-48H2,1-3H3
InChIKeyIDLGJLDYLYJTIY-UHFFFAOYSA-N
MW815.37 g/mol
LogP18.58
Rot. Bonds49

About dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate

dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate (PubChem CID 101318190) has the molecular formula C49H99O4PS and a molecular weight of 815.37 g/mol. Its IUPAC name is dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate.

Molecular Properties

Compound Namedodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
PubChem CID101318190
Molecular FormulaC49H99O4PS
Molecular Weight815.37 g/mol
Exact Mass814.70
IUPAC Namedodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCSP(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C49H99O4PS/c1-4-7-10-13-16-19-25-30-35-40-45-51-49(50)44-39-34-29-24-22-23-28-33-38-43-48-55-54(52-46-41-36-31-26-20-17-14-11-8-5-2)53-47-42-37-32-27-21-18-15-12-9-6-3/h4-48H2,1-3H3
InChIKeyIDLGJLDYLYJTIY-UHFFFAOYSA-N
XLogP18.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.37
LogP ≤ 518.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diheptoxy(heptylsulfanyl)phosphane
CID 54315331
hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate
CID 101328799
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402

Frequently Asked Questions

What is the IUPAC name of dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate?
The IUPAC name of dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate (CID 101318190) is dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate.
What is the SMILES notation for dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate?
The canonical SMILES for dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate is CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCSP(OCCCCCCCCCCCC)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate?
The InChIKey is IDLGJLDYLYJTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99O4PS/c1-4-7-10-13-16-19-25-30-35-40-45-51-49(50)44-39-34-29-24-22-23-28-33-38-43-48-55-54(52-46-41-36-31-26-20-17-14-11-8-5-2)53-47-42-37-32-27-21-18-15-12-9-6-3/h4-48H2,1-3H3.
What are the key properties of dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate?
dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate has a molecular weight of 815.37 g/mol, XLogP of 18.58, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate is sourced from PubChem (CID 101318190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).