4-phosphonooxynonyl 2-methylprop-2-enoate

C13H25O6P — CID 158195608

IUPAC4-phosphonooxynonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCCC)OP(=O)(O)O
InChIInChI=1S/C13H25O6P/c1-4-5-6-8-12(19-20(15,16)17)9-7-10-18-13(14)11(2)3/h12H,2,4-10H2,1,3H3,(H2,15,16,17)
InChIKeyGAHNODSWHAIYRT-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.94
Rot. Bonds11

About 4-phosphonooxynonyl 2-methylprop-2-enoate

4-phosphonooxynonyl 2-methylprop-2-enoate (PubChem CID 158195608) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-phosphonooxynonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-phosphonooxynonyl 2-methylprop-2-enoate
PubChem CID158195608
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Name4-phosphonooxynonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCCC)OP(=O)(O)O
InChIInChI=1S/C13H25O6P/c1-4-5-6-8-12(19-20(15,16)17)9-7-10-18-13(14)11(2)3/h12H,2,4-10H2,1,3H3,(H2,15,16,17)
InChIKeyGAHNODSWHAIYRT-UHFFFAOYSA-N
XLogP2.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.94
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

5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
CID 87326902
trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
azane;decan-5-yl dihydrogen phosphate
CID 88685768
dodecyl-[6-(2-methylprop-2-enoyloxy)hexyl]phosphinic acid
CID 139843857
4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid
CID 139843904
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
dodecyl-[5-(2-methylprop-2-enoyloxy)pentyl]phosphinic acid
CID 139843900
dodecyl-[8-(2-methylprop-2-enoyloxy)octyl]phosphinic acid
CID 139843858

Frequently Asked Questions

What is the IUPAC name of 4-phosphonooxynonyl 2-methylprop-2-enoate?
The IUPAC name of 4-phosphonooxynonyl 2-methylprop-2-enoate (CID 158195608) is 4-phosphonooxynonyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-phosphonooxynonyl 2-methylprop-2-enoate?
The canonical SMILES for 4-phosphonooxynonyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(CCCCC)OP(=O)(O)O.
What is the InChIKey of 4-phosphonooxynonyl 2-methylprop-2-enoate?
The InChIKey is GAHNODSWHAIYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-4-5-6-8-12(19-20(15,16)17)9-7-10-18-13(14)11(2)3/h12H,2,4-10H2,1,3H3,(H2,15,16,17).
What are the key properties of 4-phosphonooxynonyl 2-methylprop-2-enoate?
4-phosphonooxynonyl 2-methylprop-2-enoate has a molecular weight of 308.31 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phosphonooxynonyl 2-methylprop-2-enoate is sourced from PubChem (CID 158195608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).