CID 91096869

C5H7O5P — CID 91096869

IUPAC—
SMILESCCC(C(=O)C(=O)O)P(=O)=O
InChIInChI=1S/C5H7O5P/c1-2-3(11(9)10)4(6)5(7)8/h3H,2H2,1H3,(H,7,8)
InChIKeyCDVQXLHHZZVHTJ-UHFFFAOYSA-N
MW178.08 g/mol
LogP0.59
Rot. Bonds4

About CID 91096869

CID 91096869 (PubChem CID 91096869) has the molecular formula C5H7O5P and a molecular weight of 178.08 g/mol.

Molecular Properties

Compound NameCID 91096869
PubChem CID91096869
Molecular FormulaC5H7O5P
Molecular Weight178.08 g/mol
Exact Mass178.00
IUPAC Name—
SMILESCCC(C(=O)C(=O)O)P(=O)=O
InChIInChI=1S/C5H7O5P/c1-2-3(11(9)10)4(6)5(7)8/h3H,2H2,1H3,(H,7,8)
InChIKeyCDVQXLHHZZVHTJ-UHFFFAOYSA-N
XLogP0.59
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.08
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-hydroxy-2-oxohexanoic acid
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CID 151903506
3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid
CID 91510716
2-diethoxyphosphanylbutanoic acid
CID 86596377
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270
3-methyl-2,4-dioxopentanedioic acid
CID 19100434
ethanol;oxalic acid
CID 172820699
1,1-dichloropropane;propan-2-one
CID 174776719
acetic acid;tetraethylphosphanium
CID 159003626

Frequently Asked Questions

What is the IUPAC name of CID 91096869?
The IUPAC name of CID 91096869 (CID 91096869) is not available.
What is the SMILES notation for CID 91096869?
The canonical SMILES for CID 91096869 is CCC(C(=O)C(=O)O)P(=O)=O.
What is the InChIKey of CID 91096869?
The InChIKey is CDVQXLHHZZVHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O5P/c1-2-3(11(9)10)4(6)5(7)8/h3H,2H2,1H3,(H,7,8).
What are the key properties of CID 91096869?
CID 91096869 has a molecular weight of 178.08 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91096869 is sourced from PubChem (CID 91096869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).