octadecyl 2-diethylphosphorylbutanoate

C26H53O3P — CID 141185476

IUPACoctadecyl 2-diethylphosphorylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC)P(=O)(CC)CC
InChIInChI=1S/C26H53O3P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26(27)25(6-2)30(28,7-3)8-4/h25H,5-24H2,1-4H3
InChIKeyVABYDQMFDRYVHY-UHFFFAOYSA-N
MW444.68 g/mol
LogP8.97
Rot. Bonds22

About octadecyl 2-diethylphosphorylbutanoate

octadecyl 2-diethylphosphorylbutanoate (PubChem CID 141185476) has the molecular formula C26H53O3P and a molecular weight of 444.68 g/mol. Its IUPAC name is octadecyl 2-diethylphosphorylbutanoate.

Molecular Properties

Compound Nameoctadecyl 2-diethylphosphorylbutanoate
PubChem CID141185476
Molecular FormulaC26H53O3P
Molecular Weight444.68 g/mol
Exact Mass444.37
IUPAC Nameoctadecyl 2-diethylphosphorylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC)P(=O)(CC)CC
InChIInChI=1S/C26H53O3P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26(27)25(6-2)30(28,7-3)8-4/h25H,5-24H2,1-4H3
InChIKeyVABYDQMFDRYVHY-UHFFFAOYSA-N
XLogP8.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
sodium;hydride;(1-octoxy-1-oxopropan-2-yl)phosphonic acid
CID 173359622
decyl 2-aminobutanoate
CID 5124907
heptyl 2-bromobutanoate
CID 527510
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
CID 174767625

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-diethylphosphorylbutanoate?
The IUPAC name of octadecyl 2-diethylphosphorylbutanoate (CID 141185476) is octadecyl 2-diethylphosphorylbutanoate.
What is the SMILES notation for octadecyl 2-diethylphosphorylbutanoate?
The canonical SMILES for octadecyl 2-diethylphosphorylbutanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CC)P(=O)(CC)CC.
What is the InChIKey of octadecyl 2-diethylphosphorylbutanoate?
The InChIKey is VABYDQMFDRYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O3P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26(27)25(6-2)30(28,7-3)8-4/h25H,5-24H2,1-4H3.
What are the key properties of octadecyl 2-diethylphosphorylbutanoate?
octadecyl 2-diethylphosphorylbutanoate has a molecular weight of 444.68 g/mol, XLogP of 8.97, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-diethylphosphorylbutanoate is sourced from PubChem (CID 141185476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).