2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol

C7H17O9P — CID 122512063

IUPAC2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
SMILESC=C(C)C(=O)O.O=P(O)(O)O.OCC(O)CO
InChIInChI=1S/C4H6O2.C3H8O3.H3O4P/c1-3(2)4(5)6;4-1-3(6)2-5;1-5(2,3)4/h1H2,2H3,(H,5,6);3-6H,1-2H2;(H3,1,2,3,4)
InChIKeyKIGGJFIGRRXXHI-UHFFFAOYSA-N
MW276.18 g/mol
LogP-1.95
Rot. Bonds3

About 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol

2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol (PubChem CID 122512063) has the molecular formula C7H17O9P and a molecular weight of 276.18 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
PubChem CID122512063
Molecular FormulaC7H17O9P
Molecular Weight276.18 g/mol
Exact Mass276.06
IUPAC Name2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
SMILESC=C(C)C(=O)O.O=P(O)(O)O.OCC(O)CO
InChIInChI=1S/C4H6O2.C3H8O3.H3O4P/c1-3(2)4(5)6;4-1-3(6)2-5;1-5(2,3)4/h1H2,2H3,(H,5,6);3-6H,1-2H2;(H3,1,2,3,4)
InChIKeyKIGGJFIGRRXXHI-UHFFFAOYSA-N
XLogP-1.95
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.18
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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

butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol
CID 162197824
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
methanol;2-methylprop-2-enoic acid;phosphoric acid
CID 163792236
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
CID 87292853
CID 87292853
iron;phosphoric acid;propane-1,2,3-triol
CID 160506049
butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
CID 174683889
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
1-methylpiperidine;2-methylprop-2-enoic acid;propane-1,2,3-triol
CID 174805554

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol?
The IUPAC name of 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol (CID 122512063) is 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol.
What is the SMILES notation for 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol?
The canonical SMILES for 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol is C=C(C)C(=O)O.O=P(O)(O)O.OCC(O)CO.
What is the InChIKey of 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol?
The InChIKey is KIGGJFIGRRXXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H8O3.H3O4P/c1-3(2)4(5)6;4-1-3(6)2-5;1-5(2,3)4/h1H2,2H3,(H,5,6);3-6H,1-2H2;(H3,1,2,3,4).
What are the key properties of 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol?
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol has a molecular weight of 276.18 g/mol, XLogP of -1.95, 3 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol is sourced from PubChem (CID 122512063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).