propyl 3-dimethylphosphorylpropanoate

C8H17O3P — CID 175015026

IUPACpropyl 3-dimethylphosphorylpropanoate
SMILESCCCOC(=O)CCP(C)(C)=O
InChIInChI=1S/C8H17O3P/c1-4-6-11-8(9)5-7-12(2,3)10/h4-7H2,1-3H3
InChIKeyKDTVGDQMQFOTGH-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.95
Rot. Bonds5

About propyl 3-dimethylphosphorylpropanoate

propyl 3-dimethylphosphorylpropanoate (PubChem CID 175015026) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is propyl 3-dimethylphosphorylpropanoate.

Molecular Properties

Compound Namepropyl 3-dimethylphosphorylpropanoate
PubChem CID175015026
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Namepropyl 3-dimethylphosphorylpropanoate
SMILESCCCOC(=O)CCP(C)(C)=O
InChIInChI=1S/C8H17O3P/c1-4-6-11-8(9)5-7-12(2,3)10/h4-7H2,1-3H3
InChIKeyKDTVGDQMQFOTGH-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-3-propoxypropyl)phosphonic acid
CID 87358986
methane;propyl butanoate
CID 157187060
propyl 3-hydroxypropanoate
CID 12778693
dipropyl 4,7-dioxodecanedioate
CID 174356334
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
bismuthane;propyl pentanoate
CID 174550006
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
propyl docosanoate
CID 3015299
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
propyl 6-(diethylamino)-6-oxohexanoate
CID 123558597
2-butanoyloxyethyl butanoate;methane
CID 161018761

Frequently Asked Questions

What is the IUPAC name of propyl 3-dimethylphosphorylpropanoate?
The IUPAC name of propyl 3-dimethylphosphorylpropanoate (CID 175015026) is propyl 3-dimethylphosphorylpropanoate.
What is the SMILES notation for propyl 3-dimethylphosphorylpropanoate?
The canonical SMILES for propyl 3-dimethylphosphorylpropanoate is CCCOC(=O)CCP(C)(C)=O.
What is the InChIKey of propyl 3-dimethylphosphorylpropanoate?
The InChIKey is KDTVGDQMQFOTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-4-6-11-8(9)5-7-12(2,3)10/h4-7H2,1-3H3.
What are the key properties of propyl 3-dimethylphosphorylpropanoate?
propyl 3-dimethylphosphorylpropanoate has a molecular weight of 192.19 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-dimethylphosphorylpropanoate is sourced from PubChem (CID 175015026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).