ethyl 2-dihexylphosphorylbutanoate

C18H37O3P — CID 141185497

IUPACethyl 2-dihexylphosphorylbutanoate
SMILESCCCCCCP(=O)(CCCCCC)C(CC)C(=O)OCC
InChIInChI=1S/C18H37O3P/c1-5-9-11-13-15-22(20,16-14-12-10-6-2)17(7-3)18(19)21-8-4/h17H,5-16H2,1-4H3
InChIKeyGCQSZOMFAPWQMZ-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.85
Rot. Bonds14

About ethyl 2-dihexylphosphorylbutanoate

ethyl 2-dihexylphosphorylbutanoate (PubChem CID 141185497) has the molecular formula C18H37O3P and a molecular weight of 332.47 g/mol. Its IUPAC name is ethyl 2-dihexylphosphorylbutanoate.

Molecular Properties

Compound Nameethyl 2-dihexylphosphorylbutanoate
PubChem CID141185497
Molecular FormulaC18H37O3P
Molecular Weight332.47 g/mol
Exact Mass332.25
IUPAC Nameethyl 2-dihexylphosphorylbutanoate
SMILESCCCCCCP(=O)(CCCCCC)C(CC)C(=O)OCC
InChIInChI=1S/C18H37O3P/c1-5-9-11-13-15-22(20,16-14-12-10-6-2)17(7-3)18(19)21-8-4/h17H,5-16H2,1-4H3
InChIKeyGCQSZOMFAPWQMZ-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.85
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

octadecyl 2-diethylphosphorylbutanoate
CID 141185476
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
dodecyl-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 44606055
butane;ethoxy(hexyl)phosphinic acid
CID 174841560
ethyl 2-ethyldocosanoate
CID 175304380
ethyl acetate;pentakis(heptane)
CID 173012961
ethyl acetate;decakis(heptane)
CID 173339657
dodecane;ethyl acetate
CID 173033257
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dihexylphosphorylbutanoate?
The IUPAC name of ethyl 2-dihexylphosphorylbutanoate (CID 141185497) is ethyl 2-dihexylphosphorylbutanoate.
What is the SMILES notation for ethyl 2-dihexylphosphorylbutanoate?
The canonical SMILES for ethyl 2-dihexylphosphorylbutanoate is CCCCCCP(=O)(CCCCCC)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-dihexylphosphorylbutanoate?
The InChIKey is GCQSZOMFAPWQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O3P/c1-5-9-11-13-15-22(20,16-14-12-10-6-2)17(7-3)18(19)21-8-4/h17H,5-16H2,1-4H3.
What are the key properties of ethyl 2-dihexylphosphorylbutanoate?
ethyl 2-dihexylphosphorylbutanoate has a molecular weight of 332.47 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dihexylphosphorylbutanoate is sourced from PubChem (CID 141185497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).