(3-oxo-3-propoxypropyl)phosphonic acid

C6H13O5P — CID 87358986

IUPAC(3-oxo-3-propoxypropyl)phosphonic acid
SMILESCCCOC(=O)CCP(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-2-4-11-6(7)3-5-12(8,9)10/h2-5H2,1H3,(H2,8,9,10)
InChIKeyGMVYDVAASGTBLP-UHFFFAOYSA-N
MW196.14 g/mol
LogP0.51
Rot. Bonds5

About (3-oxo-3-propoxypropyl)phosphonic acid

(3-oxo-3-propoxypropyl)phosphonic acid (PubChem CID 87358986) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is (3-oxo-3-propoxypropyl)phosphonic acid.

Molecular Properties

Compound Name(3-oxo-3-propoxypropyl)phosphonic acid
PubChem CID87358986
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name(3-oxo-3-propoxypropyl)phosphonic acid
SMILESCCCOC(=O)CCP(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-2-4-11-6(7)3-5-12(8,9)10/h2-5H2,1H3,(H2,8,9,10)
InChIKeyGMVYDVAASGTBLP-UHFFFAOYSA-N
XLogP0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
propyl 3-dimethylphosphorylpropanoate
CID 175015026
methane;propyl butanoate
CID 157187060
propyl 3-hydroxypropanoate
CID 12778693
dipropyl 4,7-dioxodecanedioate
CID 174356334
[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid
CID 89367393
bismuthane;propyl pentanoate
CID 174550006
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
propyl docosanoate
CID 3015299
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
propyl 6-(diethylamino)-6-oxohexanoate
CID 123558597

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-propoxypropyl)phosphonic acid?
The IUPAC name of (3-oxo-3-propoxypropyl)phosphonic acid (CID 87358986) is (3-oxo-3-propoxypropyl)phosphonic acid.
What is the SMILES notation for (3-oxo-3-propoxypropyl)phosphonic acid?
The canonical SMILES for (3-oxo-3-propoxypropyl)phosphonic acid is CCCOC(=O)CCP(=O)(O)O.
What is the InChIKey of (3-oxo-3-propoxypropyl)phosphonic acid?
The InChIKey is GMVYDVAASGTBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-2-4-11-6(7)3-5-12(8,9)10/h2-5H2,1H3,(H2,8,9,10).
What are the key properties of (3-oxo-3-propoxypropyl)phosphonic acid?
(3-oxo-3-propoxypropyl)phosphonic acid has a molecular weight of 196.14 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-propoxypropyl)phosphonic acid is sourced from PubChem (CID 87358986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).