4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid

C26H51O4P — CID 139843904

IUPAC4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid
SMILESC=C(C)C(=O)OCCCCP(=O)(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H51O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-31(28,29)24-21-19-22-30-26(27)25(2)3/h2,4-24H2,1,3H3,(H,28,29)
InChIKeyQWAPLTHXKLWWPN-UHFFFAOYSA-N
MW458.66 g/mol
LogP8.42
Rot. Bonds23

About 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid

4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid (PubChem CID 139843904) has the molecular formula C26H51O4P and a molecular weight of 458.66 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid
PubChem CID139843904
Molecular FormulaC26H51O4P
Molecular Weight458.66 g/mol
Exact Mass458.35
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid
SMILESC=C(C)C(=O)OCCCCP(=O)(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H51O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-31(28,29)24-21-19-22-30-26(27)25(2)3/h2,4-24H2,1,3H3,(H,28,29)
InChIKeyQWAPLTHXKLWWPN-UHFFFAOYSA-N
XLogP8.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.66
LogP ≤ 58.42
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

dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid
CID 139843857
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;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid (CID 139843904) is 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid is C=C(C)C(=O)OCCCCP(=O)(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid?
The InChIKey is QWAPLTHXKLWWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-31(28,29)24-21-19-22-30-26(27)25(2)3/h2,4-24H2,1,3H3,(H,28,29).
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid?
4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid has a molecular weight of 458.66 g/mol, XLogP of 8.42, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid is sourced from PubChem (CID 139843904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).