(E)-3-dimethoxyphosphoryloxybut-2-enoic acid

C6H11O6P — CID 6365306

IUPAC(E)-3-dimethoxyphosphoryloxybut-2-enoic acid
SMILESCOP(=O)(OC)O/C(C)=C/C(=O)O
InChIInChI=1S/C6H11O6P/c1-5(4-6(7)8)12-13(9,10-2)11-3/h4H,1-3H3,(H,7,8)/b5-4+
InChIKeySMKWBNVXDMCGRW-SNAWJCMRSA-N
MW210.12 g/mol
LogP1.39
Rot. Bonds5

About (E)-3-dimethoxyphosphoryloxybut-2-enoic acid

(E)-3-dimethoxyphosphoryloxybut-2-enoic acid (PubChem CID 6365306) has the molecular formula C6H11O6P and a molecular weight of 210.12 g/mol. Its IUPAC name is (E)-3-dimethoxyphosphoryloxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-dimethoxyphosphoryloxybut-2-enoic acid
PubChem CID6365306
Molecular FormulaC6H11O6P
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Name(E)-3-dimethoxyphosphoryloxybut-2-enoic acid
SMILESCOP(=O)(OC)O/C(C)=C/C(=O)O
InChIInChI=1S/C6H11O6P/c1-5(4-6(7)8)12-13(9,10-2)11-3/h4H,1-3H3,(H,7,8)/b5-4+
InChIKeySMKWBNVXDMCGRW-SNAWJCMRSA-N
XLogP1.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-3-dimethoxyphosphoryloxybut-2-enoic acid?
The IUPAC name of (E)-3-dimethoxyphosphoryloxybut-2-enoic acid (CID 6365306) is (E)-3-dimethoxyphosphoryloxybut-2-enoic acid.
What is the SMILES notation for (E)-3-dimethoxyphosphoryloxybut-2-enoic acid?
The canonical SMILES for (E)-3-dimethoxyphosphoryloxybut-2-enoic acid is COP(=O)(OC)O/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-dimethoxyphosphoryloxybut-2-enoic acid?
The InChIKey is SMKWBNVXDMCGRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H11O6P/c1-5(4-6(7)8)12-13(9,10-2)11-3/h4H,1-3H3,(H,7,8)/b5-4+.
What are the key properties of (E)-3-dimethoxyphosphoryloxybut-2-enoic acid?
(E)-3-dimethoxyphosphoryloxybut-2-enoic acid has a molecular weight of 210.12 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-dimethoxyphosphoryloxybut-2-enoic acid is sourced from PubChem (CID 6365306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).