[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate

C10H22O8P2 — CID 89278353

IUPAC[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
SMILESC=CCOCC(CC)(COP(=C)(O)O)COP(=O)(O)O
InChIInChI=1S/C10H22O8P2/c1-4-6-16-7-10(5-2,8-17-19(3,11)12)9-18-20(13,14)15/h4,11-12H,1,3,5-9H2,2H3,(H2,13,14,15)
InChIKeyXHAIYUKEKBFETL-UHFFFAOYSA-N
MW332.23 g/mol
LogP0.89
Rot. Bonds11

About [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate

[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate (PubChem CID 89278353) has the molecular formula C10H22O8P2 and a molecular weight of 332.23 g/mol. Its IUPAC name is [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
PubChem CID89278353
Molecular FormulaC10H22O8P2
Molecular Weight332.23 g/mol
Exact Mass332.08
IUPAC Name[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
SMILESC=CCOCC(CC)(COP(=C)(O)O)COP(=O)(O)O
InChIInChI=1S/C10H22O8P2/c1-4-6-16-7-10(5-2,8-17-19(3,11)12)9-18-20(13,14)15/h4,11-12H,1,3,5-9H2,2H3,(H2,13,14,15)
InChIKeyXHAIYUKEKBFETL-UHFFFAOYSA-N
XLogP0.89
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate (CID 89278353) is [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate is C=CCOCC(CC)(COP(=C)(O)O)COP(=O)(O)O.
What is the InChIKey of [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate?
The InChIKey is XHAIYUKEKBFETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O8P2/c1-4-6-16-7-10(5-2,8-17-19(3,11)12)9-18-20(13,14)15/h4,11-12H,1,3,5-9H2,2H3,(H2,13,14,15).
What are the key properties of [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate?
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate has a molecular weight of 332.23 g/mol, XLogP of 0.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 89278353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).