3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid

C8H15O7P — CID 87186844

IUPAC3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid
SMILESC=C(C(=O)O)C(CCO)CCOP(=O)(O)O
InChIInChI=1S/C8H15O7P/c1-6(8(10)11)7(2-4-9)3-5-15-16(12,13)14/h7,9H,1-5H2,(H,10,11)(H2,12,13,14)
InChIKeyYANRKJVIEUWEAO-UHFFFAOYSA-N
MW254.17 g/mol
LogP0.13
Rot. Bonds8

About 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid

3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid (PubChem CID 87186844) has the molecular formula C8H15O7P and a molecular weight of 254.17 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid
PubChem CID87186844
Molecular FormulaC8H15O7P
Molecular Weight254.17 g/mol
Exact Mass254.06
IUPAC Name3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid
SMILESC=C(C(=O)O)C(CCO)CCOP(=O)(O)O
InChIInChI=1S/C8H15O7P/c1-6(8(10)11)7(2-4-9)3-5-15-16(12,13)14/h7,9H,1-5H2,(H,10,11)(H2,12,13,14)
InChIKeyYANRKJVIEUWEAO-UHFFFAOYSA-N
XLogP0.13
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane
CID 164952984
dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
CID 174231614
ethene;2-hydroxyethyl dihydrogen phosphate
CID 173023199
sodium;3,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174223594
2-methylidene-5-phosphonooxypentanoic acid
CID 22995158
2-hydroxyethyl dihydrogen phosphate;phosphoric acid
CID 155226574
[(3S,4R)-3,4,5-trihydroxypentyl] dihydrogen phosphate
CID 101416301
2-(2-phosphonooxyethoxymethyl)prop-2-enoic acid
CID 23152156
azanium 3-methylbutyl dihydrogen phosphate
CID 21149534
(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate
CID 87184704
3-hydroxypropyl dihydrogen phosphate;phosphoric acid
CID 139534091
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid?
The IUPAC name of 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid (CID 87186844) is 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid is C=C(C(=O)O)C(CCO)CCOP(=O)(O)O.
What is the InChIKey of 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid?
The InChIKey is YANRKJVIEUWEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O7P/c1-6(8(10)11)7(2-4-9)3-5-15-16(12,13)14/h7,9H,1-5H2,(H,10,11)(H2,12,13,14).
What are the key properties of 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid?
3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid has a molecular weight of 254.17 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-methylidene-5-phosphonooxypentanoic acid is sourced from PubChem (CID 87186844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).