2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate

C8H15O9P — CID 175059324

IUPAC2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate
SMILESCC(C(=O)OCCO)=C(CC(O)O)OP(=O)(O)O
InChIInChI=1S/C8H15O9P/c1-5(8(12)16-3-2-9)6(4-7(10)11)17-18(13,14)15/h7,9-11H,2-4H2,1H3,(H2,13,14,15)
InChIKeyUEUGAHBWLXLMFU-UHFFFAOYSA-N
MW286.17 g/mol
LogP-1.39
Rot. Bonds7

About 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate

2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate (PubChem CID 175059324) has the molecular formula C8H15O9P and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate
PubChem CID175059324
Molecular FormulaC8H15O9P
Molecular Weight286.17 g/mol
Exact Mass286.05
IUPAC Name2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate
SMILESCC(C(=O)OCCO)=C(CC(O)O)OP(=O)(O)O
InChIInChI=1S/C8H15O9P/c1-5(8(12)16-3-2-9)6(4-7(10)11)17-18(13,14)15/h7,9-11H,2-4H2,1H3,(H2,13,14,15)
InChIKeyUEUGAHBWLXLMFU-UHFFFAOYSA-N
XLogP-1.39
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
ethylphosphonic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 174621841
2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
CID 175185159
phosphono 3-ethyl-2-methylpent-2-enoate
CID 154158605
phosphono (E)-5-hydroxy-2-methylpent-2-enoate
CID 87164753
3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate
CID 91296121
2-(2-hydroxyethoxy)ethyl 2-methyl-3,3-bis(sulfanyl)prop-2-enoate
CID 87240269
2-hydroxybutanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 87085707
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
2-hydroxyethyl acetate;propane-1,2-diol
CID 158780453
2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane
CID 158577416
2-hydroxyethyl 5-hydroxy-2-methylhept-2-enoate
CID 57211942

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate?
The IUPAC name of 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate (CID 175059324) is 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate?
The canonical SMILES for 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate is CC(C(=O)OCCO)=C(CC(O)O)OP(=O)(O)O.
What is the InChIKey of 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate?
The InChIKey is UEUGAHBWLXLMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O9P/c1-5(8(12)16-3-2-9)6(4-7(10)11)17-18(13,14)15/h7,9-11H,2-4H2,1H3,(H2,13,14,15).
What are the key properties of 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate?
2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate has a molecular weight of 286.17 g/mol, XLogP of -1.39, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate is sourced from PubChem (CID 175059324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).