2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid

C13H17O8P — CID 118541677

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid
SMILESC=C(C)C(=O)OCCc1ccccc1C(=O)O.O=P(O)(O)O
InChIInChI=1S/C13H14O4.H3O4P/c1-9(2)13(16)17-8-7-10-5-3-4-6-11(10)12(14)15;1-5(2,3)4/h3-6H,1,7-8H2,2H3,(H,14,15);(H3,1,2,3,4)
InChIKeyHRSNTXBQCSUCQB-UHFFFAOYSA-N
MW332.25 g/mol
LogP1.12
Rot. Bonds5

About 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid

2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid (PubChem CID 118541677) has the molecular formula C13H17O8P and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid
PubChem CID118541677
Molecular FormulaC13H17O8P
Molecular Weight332.25 g/mol
Exact Mass332.07
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid
SMILESC=C(C)C(=O)OCCc1ccccc1C(=O)O.O=P(O)(O)O
InChIInChI=1S/C13H14O4.H3O4P/c1-9(2)13(16)17-8-7-10-5-3-4-6-11(10)12(14)15;1-5(2,3)4/h3-6H,1,7-8H2,2H3,(H,14,15);(H3,1,2,3,4)
InChIKeyHRSNTXBQCSUCQB-UHFFFAOYSA-N
XLogP1.12
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
2-(2-iodophenyl)ethyl 2-methylprop-2-enoate;hydroiodide
CID 172855401
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]sulfonylphenyl]ethyl 2-methylprop-2-enoate
CID 67831254
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
2-[hydroxy(phenoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate;phosphoric acid
CID 121347937
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
5-(2-phenylphenyl)pentyl 2-methylprop-2-enoate
CID 171768668
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139900698

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid (CID 118541677) is 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid is C=C(C)C(=O)OCCc1ccccc1C(=O)O.O=P(O)(O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid?
The InChIKey is HRSNTXBQCSUCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4.H3O4P/c1-9(2)13(16)17-8-7-10-5-3-4-6-11(10)12(14)15;1-5(2,3)4/h3-6H,1,7-8H2,2H3,(H,14,15);(H3,1,2,3,4).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid?
2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid has a molecular weight of 332.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid is sourced from PubChem (CID 118541677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).