2-phosphonopropanoic acid;3-phosphonopropanoic acid

C6H14O10P2 — CID 161192791

IUPAC2-phosphonopropanoic acid;3-phosphonopropanoic acid
SMILESCC(C(=O)O)P(=O)(O)O.O=C(O)CCP(=O)(O)O
InChIInChI=1S/2C3H7O5P/c1-2(3(4)5)9(6,7)8;4-3(5)1-2-9(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8);1-2H2,(H,4,5)(H2,6,7,8)
InChIKeyUTYHAVXYIMLERD-UHFFFAOYSA-N
MW308.12 g/mol
LogP-0.72
Rot. Bonds5

About 2-phosphonopropanoic acid;3-phosphonopropanoic acid

2-phosphonopropanoic acid;3-phosphonopropanoic acid (PubChem CID 161192791) has the molecular formula C6H14O10P2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 2-phosphonopropanoic acid;3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-phosphonopropanoic acid;3-phosphonopropanoic acid
PubChem CID161192791
Molecular FormulaC6H14O10P2
Molecular Weight308.12 g/mol
Exact Mass308.01
IUPAC Name2-phosphonopropanoic acid;3-phosphonopropanoic acid
SMILESCC(C(=O)O)P(=O)(O)O.O=C(O)CCP(=O)(O)O
InChIInChI=1S/2C3H7O5P/c1-2(3(4)5)9(6,7)8;4-3(5)1-2-9(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8);1-2H2,(H,4,5)(H2,6,7,8)
InChIKeyUTYHAVXYIMLERD-UHFFFAOYSA-N
XLogP-0.72
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.12
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 46216498
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2-hydroxy-4-phosphonobutanoic acid;methanol
CID 175009801
33-phosphonotritriacontanoic acid
CID 87686825
10-phosphonodecanoic acid
CID 87400342
17-phosphonoheptadecanoic acid
CID 87457522
3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 19011064
1-hydroxypyrrolidine-2,5-dione;3-phosphonopropanoic acid
CID 175009654
3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 90164494
11-methyldodecanoic acid;phosphoric acid
CID 130194142
3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid
CID 87093824

Frequently Asked Questions

What is the IUPAC name of 2-phosphonopropanoic acid;3-phosphonopropanoic acid?
The IUPAC name of 2-phosphonopropanoic acid;3-phosphonopropanoic acid (CID 161192791) is 2-phosphonopropanoic acid;3-phosphonopropanoic acid.
What is the SMILES notation for 2-phosphonopropanoic acid;3-phosphonopropanoic acid?
The canonical SMILES for 2-phosphonopropanoic acid;3-phosphonopropanoic acid is CC(C(=O)O)P(=O)(O)O.O=C(O)CCP(=O)(O)O.
What is the InChIKey of 2-phosphonopropanoic acid;3-phosphonopropanoic acid?
The InChIKey is UTYHAVXYIMLERD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7O5P/c1-2(3(4)5)9(6,7)8;4-3(5)1-2-9(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8);1-2H2,(H,4,5)(H2,6,7,8).
What are the key properties of 2-phosphonopropanoic acid;3-phosphonopropanoic acid?
2-phosphonopropanoic acid;3-phosphonopropanoic acid has a molecular weight of 308.12 g/mol, XLogP of -0.72, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonopropanoic acid;3-phosphonopropanoic acid is sourced from PubChem (CID 161192791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).