3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid

C7H13O5P — CID 3580242

IUPAC3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid
SMILESCC=CC(O)P(=O)(O)CCC(=O)O
InChIInChI=1S/C7H13O5P/c1-2-3-7(10)13(11,12)5-4-6(8)9/h2-3,7,10H,4-5H2,1H3,(H,8,9)(H,11,12)
InChIKeySHKJCMMPSWPETH-UHFFFAOYSA-N
MW208.15 g/mol
LogP0.63
Rot. Bonds5

About 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid

3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid (PubChem CID 3580242) has the molecular formula C7H13O5P and a molecular weight of 208.15 g/mol. Its IUPAC name is 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid
PubChem CID3580242
Molecular FormulaC7H13O5P
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid
SMILESCC=CC(O)P(=O)(O)CCC(=O)O
InChIInChI=1S/C7H13O5P/c1-2-3-7(10)13(11,12)5-4-6(8)9/h2-3,7,10H,4-5H2,1H3,(H,8,9)(H,11,12)
InChIKeySHKJCMMPSWPETH-UHFFFAOYSA-N
XLogP0.63
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-hydroxyhex-4-enoic acid
CID 54147030
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
CID 46216498
3-phosphonopropanoic acid;zirconium
CID 88720720
3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 19011064
(E)-4,5-dimethyloct-6-enoic acid
CID 155168801
2-phosphonopropanoic acid;3-phosphonopropanoic acid
CID 161192791
(E)-1-dimethoxyphosphorylbut-2-en-1-ol
CID 5470785
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
CID 54370789
2-phosphonooxypent-3-enoic acid
CID 154398520
3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 90164494
tris(2-carboxyethyl)-hydroxyphosphanium
CID 87704459

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid?
The IUPAC name of 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid (CID 3580242) is 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid.
What is the SMILES notation for 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid?
The canonical SMILES for 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid is CC=CC(O)P(=O)(O)CCC(=O)O.
What is the InChIKey of 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid?
The InChIKey is SHKJCMMPSWPETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O5P/c1-2-3-7(10)13(11,12)5-4-6(8)9/h2-3,7,10H,4-5H2,1H3,(H,8,9)(H,11,12).
What are the key properties of 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid?
3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid has a molecular weight of 208.15 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid is sourced from PubChem (CID 3580242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).