(E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid

C10H17O7P — CID 5364234

IUPAC(E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid
SMILESCOP(=O)(CC(=O)OC(C)C/C=C/C(=O)O)OC
InChIInChI=1S/C10H17O7P/c1-8(5-4-6-9(11)12)17-10(13)7-18(14,15-2)16-3/h4,6,8H,5,7H2,1-3H3,(H,11,12)/b6-4+
InChIKeyHXYSFLBGIDFSRF-GQCTYLIASA-N
MW280.21 g/mol
LogP1.43
Rot. Bonds8

About (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid

(E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid (PubChem CID 5364234) has the molecular formula C10H17O7P and a molecular weight of 280.21 g/mol. Its IUPAC name is (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid
PubChem CID5364234
Molecular FormulaC10H17O7P
Molecular Weight280.21 g/mol
Exact Mass280.07
IUPAC Name(E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid
SMILESCOP(=O)(CC(=O)OC(C)C/C=C/C(=O)O)OC
InChIInChI=1S/C10H17O7P/c1-8(5-4-6-9(11)12)17-10(13)7-18(14,15-2)16-3/h4,6,8H,5,7H2,1-3H3,(H,11,12)/b6-4+
InChIKeyHXYSFLBGIDFSRF-GQCTYLIASA-N
XLogP1.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid?
The IUPAC name of (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid (CID 5364234) is (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid.
What is the SMILES notation for (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid?
The canonical SMILES for (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid is COP(=O)(CC(=O)OC(C)C/C=C/C(=O)O)OC.
What is the InChIKey of (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid?
The InChIKey is HXYSFLBGIDFSRF-GQCTYLIASA-N. The full InChI is InChI=1S/C10H17O7P/c1-8(5-4-6-9(11)12)17-10(13)7-18(14,15-2)16-3/h4,6,8H,5,7H2,1-3H3,(H,11,12)/b6-4+.
What are the key properties of (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid?
(E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid has a molecular weight of 280.21 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2-dimethoxyphosphorylacetyl)oxyhex-2-enoic acid is sourced from PubChem (CID 5364234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).