bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid

C16H27O6P — CID 87234792

IUPACbis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
SMILESC=C(C)C(=O)OCCCCP(=O)(O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C16H27O6P/c1-13(2)15(17)21-9-5-7-11-23(19,20)12-8-6-10-22-16(18)14(3)4/h1,3,5-12H2,2,4H3,(H,19,20)
InChIKeyXAPNFRJJWHRHSK-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.06
Rot. Bonds12

About bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid

bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid (PubChem CID 87234792) has the molecular formula C16H27O6P and a molecular weight of 346.36 g/mol. Its IUPAC name is bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid.

Molecular Properties

Compound Namebis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
PubChem CID87234792
Molecular FormulaC16H27O6P
Molecular Weight346.36 g/mol
Exact Mass346.15
IUPAC Namebis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
SMILESC=C(C)C(=O)OCCCCP(=O)(O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C16H27O6P/c1-13(2)15(17)21-9-5-7-11-23(19,20)12-8-6-10-22-16(18)14(3)4/h1,3,5-12H2,2,4H3,(H,19,20)
InChIKeyXAPNFRJJWHRHSK-UHFFFAOYSA-N
XLogP3.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid
CID 139843857
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
methyl-[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 139843889
ethyl-[3-(2-methylprop-2-enoyloxy)propyl]phosphinic acid
CID 139789755
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
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
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphinic acid
CID 130373144
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid?
The IUPAC name of bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid (CID 87234792) is bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid.
What is the SMILES notation for bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid?
The canonical SMILES for bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid is C=C(C)C(=O)OCCCCP(=O)(O)CCCCOC(=O)C(=C)C.
What is the InChIKey of bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid?
The InChIKey is XAPNFRJJWHRHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O6P/c1-13(2)15(17)21-9-5-7-11-23(19,20)12-8-6-10-22-16(18)14(3)4/h1,3,5-12H2,2,4H3,(H,19,20).
What are the key properties of bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid?
bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid has a molecular weight of 346.36 g/mol, XLogP of 3.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid is sourced from PubChem (CID 87234792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).