1-diethoxyphosphorylbutyl propanoate

C11H23O5P — CID 71393420

IUPAC1-diethoxyphosphorylbutyl propanoate
SMILESCCCC(OC(=O)CC)P(=O)(OCC)OCC
InChIInChI=1S/C11H23O5P/c1-5-9-11(16-10(12)6-2)17(13,14-7-3)15-8-4/h11H,5-9H2,1-4H3
InChIKeyMWMLXTBOHKYCHB-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.33
Rot. Bonds9

About 1-diethoxyphosphorylbutyl propanoate

1-diethoxyphosphorylbutyl propanoate (PubChem CID 71393420) has the molecular formula C11H23O5P and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-diethoxyphosphorylbutyl propanoate.

Molecular Properties

Compound Name1-diethoxyphosphorylbutyl propanoate
PubChem CID71393420
Molecular FormulaC11H23O5P
Molecular Weight266.27 g/mol
Exact Mass266.13
IUPAC Name1-diethoxyphosphorylbutyl propanoate
SMILESCCCC(OC(=O)CC)P(=O)(OCC)OCC
InChIInChI=1S/C11H23O5P/c1-5-9-11(16-10(12)6-2)17(13,14-7-3)15-8-4/h11H,5-9H2,1-4H3
InChIKeyMWMLXTBOHKYCHB-UHFFFAOYSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[ethoxy(methoxy)phosphoryl]oxypentan-2-yl propanoate
CID 22954426
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
1-chloro-1-diethoxyphosphorylbutan-2-one
CID 13428109
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
methyl 3-diethoxyphosphorylbutanoate
CID 14418068
4-methoxybutan-2-yl propanoate
CID 145115324
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
3-propanoyloxybutan-2-yl propanoate
CID 14494224
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylbutyl propanoate?
The IUPAC name of 1-diethoxyphosphorylbutyl propanoate (CID 71393420) is 1-diethoxyphosphorylbutyl propanoate.
What is the SMILES notation for 1-diethoxyphosphorylbutyl propanoate?
The canonical SMILES for 1-diethoxyphosphorylbutyl propanoate is CCCC(OC(=O)CC)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylbutyl propanoate?
The InChIKey is MWMLXTBOHKYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O5P/c1-5-9-11(16-10(12)6-2)17(13,14-7-3)15-8-4/h11H,5-9H2,1-4H3.
What are the key properties of 1-diethoxyphosphorylbutyl propanoate?
1-diethoxyphosphorylbutyl propanoate has a molecular weight of 266.27 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylbutyl propanoate is sourced from PubChem (CID 71393420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).