octadecyl 2-methyl-3-phosphonooxyprop-2-enoate

C22H43O6P — CID 54255518

IUPACoctadecyl 2-methyl-3-phosphonooxyprop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)=COP(=O)(O)O
InChIInChI=1S/C22H43O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-22(23)21(2)20-28-29(24,25)26/h20H,3-19H2,1-2H3,(H2,24,25,26)
InChIKeyQZTSVHLJIROWRH-UHFFFAOYSA-N
MW434.55 g/mol
LogP6.80
Rot. Bonds20

About octadecyl 2-methyl-3-phosphonooxyprop-2-enoate

octadecyl 2-methyl-3-phosphonooxyprop-2-enoate (PubChem CID 54255518) has the molecular formula C22H43O6P and a molecular weight of 434.55 g/mol. Its IUPAC name is octadecyl 2-methyl-3-phosphonooxyprop-2-enoate.

Molecular Properties

Compound Nameoctadecyl 2-methyl-3-phosphonooxyprop-2-enoate
PubChem CID54255518
Molecular FormulaC22H43O6P
Molecular Weight434.55 g/mol
Exact Mass434.28
IUPAC Nameoctadecyl 2-methyl-3-phosphonooxyprop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)=COP(=O)(O)O
InChIInChI=1S/C22H43O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-22(23)21(2)20-28-29(24,25)26/h20H,3-19H2,1-2H3,(H2,24,25,26)
InChIKeyQZTSVHLJIROWRH-UHFFFAOYSA-N
XLogP6.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid
CID 162313802
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
undecyl (E)-2-methylbut-2-enoate
CID 91701896
dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate
CID 174402283
octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 139632797
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
ditridecyl oxalate
CID 18377796

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methyl-3-phosphonooxyprop-2-enoate?
The IUPAC name of octadecyl 2-methyl-3-phosphonooxyprop-2-enoate (CID 54255518) is octadecyl 2-methyl-3-phosphonooxyprop-2-enoate.
What is the SMILES notation for octadecyl 2-methyl-3-phosphonooxyprop-2-enoate?
The canonical SMILES for octadecyl 2-methyl-3-phosphonooxyprop-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)=COP(=O)(O)O.
What is the InChIKey of octadecyl 2-methyl-3-phosphonooxyprop-2-enoate?
The InChIKey is QZTSVHLJIROWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-22(23)21(2)20-28-29(24,25)26/h20H,3-19H2,1-2H3,(H2,24,25,26).
What are the key properties of octadecyl 2-methyl-3-phosphonooxyprop-2-enoate?
octadecyl 2-methyl-3-phosphonooxyprop-2-enoate has a molecular weight of 434.55 g/mol, XLogP of 6.80, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methyl-3-phosphonooxyprop-2-enoate is sourced from PubChem (CID 54255518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).