4-diethoxyphosphoryloxybutyl 2-propylpentanoate

C16H33O6P — CID 71728027

IUPAC4-diethoxyphosphoryloxybutyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C16H33O6P/c1-5-11-15(12-6-2)16(17)19-13-9-10-14-22-23(18,20-7-3)21-8-4/h15H,5-14H2,1-4H3
InChIKeyPEKKMHHWYQHHNK-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.72
Rot. Bonds15

About 4-diethoxyphosphoryloxybutyl 2-propylpentanoate

4-diethoxyphosphoryloxybutyl 2-propylpentanoate (PubChem CID 71728027) has the molecular formula C16H33O6P and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-diethoxyphosphoryloxybutyl 2-propylpentanoate.

Molecular Properties

Compound Name4-diethoxyphosphoryloxybutyl 2-propylpentanoate
PubChem CID71728027
Molecular FormulaC16H33O6P
Molecular Weight352.41 g/mol
Exact Mass352.20
IUPAC Name4-diethoxyphosphoryloxybutyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C16H33O6P/c1-5-11-15(12-6-2)16(17)19-13-9-10-14-22-23(18,20-7-3)21-8-4/h15H,5-14H2,1-4H3
InChIKeyPEKKMHHWYQHHNK-UHFFFAOYSA-N
XLogP4.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
butyl 4-diethoxyphosphoryloxybutanoate
CID 169311799
azane;didodecyl ethyl phosphate
CID 170436215
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
germane;pentyl 2-pentylheptanoate
CID 173457558
hexadecyl 2-hexylicosanoate
CID 87088758
tetradecyl 2-butylhexanoate
CID 91318887

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryloxybutyl 2-propylpentanoate?
The IUPAC name of 4-diethoxyphosphoryloxybutyl 2-propylpentanoate (CID 71728027) is 4-diethoxyphosphoryloxybutyl 2-propylpentanoate.
What is the SMILES notation for 4-diethoxyphosphoryloxybutyl 2-propylpentanoate?
The canonical SMILES for 4-diethoxyphosphoryloxybutyl 2-propylpentanoate is CCCC(CCC)C(=O)OCCCCOP(=O)(OCC)OCC.
What is the InChIKey of 4-diethoxyphosphoryloxybutyl 2-propylpentanoate?
The InChIKey is PEKKMHHWYQHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33O6P/c1-5-11-15(12-6-2)16(17)19-13-9-10-14-22-23(18,20-7-3)21-8-4/h15H,5-14H2,1-4H3.
What are the key properties of 4-diethoxyphosphoryloxybutyl 2-propylpentanoate?
4-diethoxyphosphoryloxybutyl 2-propylpentanoate has a molecular weight of 352.41 g/mol, XLogP of 4.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryloxybutyl 2-propylpentanoate is sourced from PubChem (CID 71728027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).