ethyl 3-dibutoxyphosphorylbutanoate

C14H29O5P — CID 172832682

IUPACethyl 3-dibutoxyphosphorylbutanoate
SMILESCCCCOP(=O)(OCCCC)C(C)CC(=O)OCC
InChIInChI=1S/C14H29O5P/c1-5-8-10-18-20(16,19-11-9-6-2)13(4)12-14(15)17-7-3/h13H,5-12H2,1-4H3
InChIKeyVSMAOIHEJQBOFB-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.15
Rot. Bonds12

About ethyl 3-dibutoxyphosphorylbutanoate

ethyl 3-dibutoxyphosphorylbutanoate (PubChem CID 172832682) has the molecular formula C14H29O5P and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 3-dibutoxyphosphorylbutanoate.

Molecular Properties

Compound Nameethyl 3-dibutoxyphosphorylbutanoate
PubChem CID172832682
Molecular FormulaC14H29O5P
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Nameethyl 3-dibutoxyphosphorylbutanoate
SMILESCCCCOP(=O)(OCCCC)C(C)CC(=O)OCC
InChIInChI=1S/C14H29O5P/c1-5-8-10-18-20(16,19-11-9-6-2)13(4)12-14(15)17-7-3/h13H,5-12H2,1-4H3
InChIKeyVSMAOIHEJQBOFB-UHFFFAOYSA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-diethoxyphosphorylbutanoate
CID 14418068
diethyl 2-dibutoxyphosphorylsulfanylbutanedioate
CID 56841685
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
dibutoxyphosphorylmethanediol
CID 87672065
ethyl 3,3-dibutoxypropanoate
CID 14297450
(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
CID 57051398
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate
CID 23238044
dibutyl phosphate;tetramethylphosphanium
CID 87474476
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980

Frequently Asked Questions

What is the IUPAC name of ethyl 3-dibutoxyphosphorylbutanoate?
The IUPAC name of ethyl 3-dibutoxyphosphorylbutanoate (CID 172832682) is ethyl 3-dibutoxyphosphorylbutanoate.
What is the SMILES notation for ethyl 3-dibutoxyphosphorylbutanoate?
The canonical SMILES for ethyl 3-dibutoxyphosphorylbutanoate is CCCCOP(=O)(OCCCC)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-dibutoxyphosphorylbutanoate?
The InChIKey is VSMAOIHEJQBOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O5P/c1-5-8-10-18-20(16,19-11-9-6-2)13(4)12-14(15)17-7-3/h13H,5-12H2,1-4H3.
What are the key properties of ethyl 3-dibutoxyphosphorylbutanoate?
ethyl 3-dibutoxyphosphorylbutanoate has a molecular weight of 308.36 g/mol, XLogP of 4.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-dibutoxyphosphorylbutanoate is sourced from PubChem (CID 172832682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).