dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid

C22H43O4P — CID 139843857

IUPACdodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid
SMILESC=C(C)C(=O)OCCCCCCP(=O)(O)CCCCCCCCCCCC
InChIInChI=1S/C22H43O4P/c1-4-5-6-7-8-9-10-11-13-16-19-27(24,25)20-17-14-12-15-18-26-22(23)21(2)3/h2,4-20H2,1,3H3,(H,24,25)
InChIKeyIZCGRIGOSMPAAA-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.86
Rot. Bonds19

About dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid

dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid (PubChem CID 139843857) has the molecular formula C22H43O4P and a molecular weight of 402.56 g/mol. Its IUPAC name is dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid.

Molecular Properties

Compound Namedodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid
PubChem CID139843857
Molecular FormulaC22H43O4P
Molecular Weight402.56 g/mol
Exact Mass402.29
IUPAC Namedodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid
SMILESC=C(C)C(=O)OCCCCCCP(=O)(O)CCCCCCCCCCCC
InChIInChI=1S/C22H43O4P/c1-4-5-6-7-8-9-10-11-13-16-19-27(24,25)20-17-14-12-15-18-26-22(23)21(2)3/h2,4-20H2,1,3H3,(H,24,25)
InChIKeyIZCGRIGOSMPAAA-UHFFFAOYSA-N
XLogP6.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid
CID 139843904
dodecyl-[5-(2-methylprop-2-enoyloxy)pentyl]phosphinic acid
CID 139843900
dodecyl-[8-(2-methylprop-2-enoyloxy)octyl]phosphinic acid
CID 139843858
bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 87234792
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
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
dodecyl(2-methylprop-2-enoyloxymethyl)phosphinic acid
CID 139843859
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000

Frequently Asked Questions

What is the IUPAC name of dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid?
The IUPAC name of dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid (CID 139843857) is dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid.
What is the SMILES notation for dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid?
The canonical SMILES for dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid is C=C(C)C(=O)OCCCCCCP(=O)(O)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid?
The InChIKey is IZCGRIGOSMPAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O4P/c1-4-5-6-7-8-9-10-11-13-16-19-27(24,25)20-17-14-12-15-18-26-22(23)21(2)3/h2,4-20H2,1,3H3,(H,24,25).
What are the key properties of dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid?
dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid has a molecular weight of 402.56 g/mol, XLogP of 6.86, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid is sourced from PubChem (CID 139843857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).