18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate

C22H43O5PS — CID 22708493

IUPAC18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCOP(O)(O)=S
InChIInChI=1S/C22H43O5PS/c1-21(2)22(23)26-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-27-28(24,25)29/h1,3-20H2,2H3,(H2,24,25,29)
InChIKeyFIZKVDUZDYYTPT-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.57
Rot. Bonds21

About 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate

18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate (PubChem CID 22708493) has the molecular formula C22H43O5PS and a molecular weight of 450.62 g/mol. Its IUPAC name is 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate
PubChem CID22708493
Molecular FormulaC22H43O5PS
Molecular Weight450.62 g/mol
Exact Mass450.26
IUPAC Name18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCOP(O)(O)=S
InChIInChI=1S/C22H43O5PS/c1-21(2)22(23)26-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-27-28(24,25)29/h1,3-20H2,2H3,(H2,24,25,29)
InChIKeyFIZKVDUZDYYTPT-UHFFFAOYSA-N
XLogP6.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
octatetracontyl 2-methylprop-2-enoate
CID 141233444
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate?
The IUPAC name of 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate (CID 22708493) is 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate.
What is the SMILES notation for 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate?
The canonical SMILES for 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCOP(O)(O)=S.
What is the InChIKey of 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate?
The InChIKey is FIZKVDUZDYYTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O5PS/c1-21(2)22(23)26-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-27-28(24,25)29/h1,3-20H2,2H3,(H2,24,25,29).
What are the key properties of 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate?
18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate has a molecular weight of 450.62 g/mol, XLogP of 6.57, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 22708493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).