2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate

C13H25O9P — CID 155216402

IUPAC2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate
SMILESC=CC(O)OCCOP(=O)(OCCO)OCCOC(O)C(=C)C
InChIInChI=1S/C13H25O9P/c1-4-12(15)18-7-9-21-23(17,20-6-5-14)22-10-8-19-13(16)11(2)3/h4,12-16H,1-2,5-10H2,3H3
InChIKeyXVBRKVLMBAJGPK-UHFFFAOYSA-N
MW356.31 g/mol
LogP0.57
Rot. Bonds15

About 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate

2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate (PubChem CID 155216402) has the molecular formula C13H25O9P and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate.

Molecular Properties

Compound Name2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate
PubChem CID155216402
Molecular FormulaC13H25O9P
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate
SMILESC=CC(O)OCCOP(=O)(OCCO)OCCOC(O)C(=C)C
InChIInChI=1S/C13H25O9P/c1-4-12(15)18-7-9-21-23(17,20-6-5-14)22-10-8-19-13(16)11(2)3/h4,12-16H,1-2,5-10H2,3H3
InChIKeyXVBRKVLMBAJGPK-UHFFFAOYSA-N
XLogP0.57
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate?
The IUPAC name of 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate (CID 155216402) is 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate.
What is the SMILES notation for 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate?
The canonical SMILES for 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate is C=CC(O)OCCOP(=O)(OCCO)OCCOC(O)C(=C)C.
What is the InChIKey of 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate?
The InChIKey is XVBRKVLMBAJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O9P/c1-4-12(15)18-7-9-21-23(17,20-6-5-14)22-10-8-19-13(16)11(2)3/h4,12-16H,1-2,5-10H2,3H3.
What are the key properties of 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate?
2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate has a molecular weight of 356.31 g/mol, XLogP of 0.57, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-(1-hydroxy-2-methylprop-2-enoxy)ethyl 2-(1-hydroxyprop-2-enoxy)ethyl phosphate is sourced from PubChem (CID 155216402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).