phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate

C7H13O7P — CID 87458326

IUPACphosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate
SMILESO=C(OP(=O)(O)O)/C(=C/CCO)CCO
InChIInChI=1S/C7H13O7P/c8-4-1-2-6(3-5-9)7(10)14-15(11,12)13/h2,8-9H,1,3-5H2,(H2,11,12,13)/b6-2+
InChIKeyNUDPVRBFBADIBN-QHHAFSJGSA-N
MW240.15 g/mol
LogP-0.69
Rot. Bonds6

About phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate

phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate (PubChem CID 87458326) has the molecular formula C7H13O7P and a molecular weight of 240.15 g/mol. Its IUPAC name is phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate.

Molecular Properties

Compound Namephosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate
PubChem CID87458326
Molecular FormulaC7H13O7P
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Namephosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate
SMILESO=C(OP(=O)(O)O)/C(=C/CCO)CCO
InChIInChI=1S/C7H13O7P/c8-4-1-2-6(3-5-9)7(10)14-15(11,12)13/h2,8-9H,1,3-5H2,(H2,11,12,13)/b6-2+
InChIKeyNUDPVRBFBADIBN-QHHAFSJGSA-N
XLogP-0.69
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
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

phosphono (E)-5-hydroxy-2-methylpent-2-enoate
CID 87164753
phosphono 4-hydroxybutanoate
CID 141302386
phosphono docos-13-enoate
CID 173153244
phosphono 3-ethyl-2-methylpent-2-enoate
CID 154158605
phosphono 4-hydroxy-3-methyl-2-oxobutanoate
CID 175593130
(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid
CID 87164538
phosphono 5-hydroxy-2-methylidenehex-5-enoate
CID 87074619
phosphono 2-hydroxyacetate
CID 22320969
phosphono butanoate
CID 266
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
2-propylhex-2-eneperoxoic acid
CID 175435177
phosphono butanoate;phosphoric acid
CID 175184207

Frequently Asked Questions

What is the IUPAC name of phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate?
The IUPAC name of phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate (CID 87458326) is phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate.
What is the SMILES notation for phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate?
The canonical SMILES for phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate is O=C(OP(=O)(O)O)/C(=C/CCO)CCO.
What is the InChIKey of phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate?
The InChIKey is NUDPVRBFBADIBN-QHHAFSJGSA-N. The full InChI is InChI=1S/C7H13O7P/c8-4-1-2-6(3-5-9)7(10)14-15(11,12)13/h2,8-9H,1,3-5H2,(H2,11,12,13)/b6-2+.
What are the key properties of phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate?
phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate has a molecular weight of 240.15 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (E)-5-hydroxy-2-(2-hydroxyethyl)pent-2-enoate is sourced from PubChem (CID 87458326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).