2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid

C8H15O6P — CID 22949710

IUPAC2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid
SMILESC=C(COCC(C)P(=O)(O)OC)C(=O)O
InChIInChI=1S/C8H15O6P/c1-6(8(9)10)4-14-5-7(2)15(11,12)13-3/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyJKLUWDSYYCBLED-UHFFFAOYSA-N
MW238.18 g/mol
LogP0.86
Rot. Bonds7

About 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid

2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid (PubChem CID 22949710) has the molecular formula C8H15O6P and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid
PubChem CID22949710
Molecular FormulaC8H15O6P
Molecular Weight238.18 g/mol
Exact Mass238.06
IUPAC Name2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid
SMILESC=C(COCC(C)P(=O)(O)OC)C(=O)O
InChIInChI=1S/C8H15O6P/c1-6(8(9)10)4-14-5-7(2)15(11,12)13-3/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyJKLUWDSYYCBLED-UHFFFAOYSA-N
XLogP0.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 50.86
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid (CID 22949710) is 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid is C=C(COCC(C)P(=O)(O)OC)C(=O)O.
What is the InChIKey of 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid?
The InChIKey is JKLUWDSYYCBLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O6P/c1-6(8(9)10)4-14-5-7(2)15(11,12)13-3/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid?
2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid has a molecular weight of 238.18 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid is sourced from PubChem (CID 22949710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).