3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid

C9H15O6P — CID 23572880

IUPAC3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid
SMILESC=C(CP(CCC(=O)O)CCC(=O)O)OO
InChIInChI=1S/C9H15O6P/c1-7(15-14)6-16(4-2-8(10)11)5-3-9(12)13/h14H,1-6H2,(H,10,11)(H,12,13)
InChIKeyAAKMIMIBLOBMIH-UHFFFAOYSA-N
MW250.19 g/mol
LogP1.42
Rot. Bonds9

About 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid

3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid (PubChem CID 23572880) has the molecular formula C9H15O6P and a molecular weight of 250.19 g/mol. Its IUPAC name is 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid
PubChem CID23572880
Molecular FormulaC9H15O6P
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid
SMILESC=C(CP(CCC(=O)O)CCC(=O)O)OO
InChIInChI=1S/C9H15O6P/c1-7(15-14)6-16(4-2-8(10)11)5-3-9(12)13/h14H,1-6H2,(H,10,11)(H,12,13)
InChIKeyAAKMIMIBLOBMIH-UHFFFAOYSA-N
XLogP1.42
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide
CID 172915831
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride
CID 87125828
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid
CID 164883287
2-dipropylphosphanylacetic acid
CID 54334130
4-hydroxypent-4-enoic acid
CID 19591824
butanedioic acid;ethaneperoxoic acid
CID 160919533
butanedioic acid;ethene
CID 87532899
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
5-hydroperoxyhex-5-enoate
CID 170925302
3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid
CID 59121414
2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
CID 87643126

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid (CID 23572880) is 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid is C=C(CP(CCC(=O)O)CCC(=O)O)OO.
What is the InChIKey of 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid?
The InChIKey is AAKMIMIBLOBMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P/c1-7(15-14)6-16(4-2-8(10)11)5-3-9(12)13/h14H,1-6H2,(H,10,11)(H,12,13).
What are the key properties of 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid?
3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid has a molecular weight of 250.19 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid is sourced from PubChem (CID 23572880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).