1-[butyl(fluoro)phosphoryl]oxyhexadecane

C20H42FO2P — CID 156596334

IUPAC1-[butyl(fluoro)phosphoryl]oxyhexadecane
SMILESCCCCCCCCCCCCCCCCO[P@](=O)(F)CCCC
InChIInChI=1S/C20H42FO2P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21,22)20-6-4-2/h3-20H2,1-2H3/t24-/m0/s1
InChIKeyCEGMKNGDPAYRIN-DEOSSOPVSA-N
MW364.53 g/mol
LogP8.45
Rot. Bonds19

About 1-[butyl(fluoro)phosphoryl]oxyhexadecane

1-[butyl(fluoro)phosphoryl]oxyhexadecane (PubChem CID 156596334) has the molecular formula C20H42FO2P and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[butyl(fluoro)phosphoryl]oxyhexadecane.

Molecular Properties

Compound Name1-[butyl(fluoro)phosphoryl]oxyhexadecane
PubChem CID156596334
Molecular FormulaC20H42FO2P
Molecular Weight364.53 g/mol
Exact Mass364.29
IUPAC Name1-[butyl(fluoro)phosphoryl]oxyhexadecane
SMILESCCCCCCCCCCCCCCCCO[P@](=O)(F)CCCC
InChIInChI=1S/C20H42FO2P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21,22)20-6-4-2/h3-20H2,1-2H3/t24-/m0/s1
InChIKeyCEGMKNGDPAYRIN-DEOSSOPVSA-N
XLogP8.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Dioctyl phosphonate
CID 6328721
Didodecyl phosphonate
CID 88863
Trioctyl phosphate
CID 15733
Phosphonic acid, ditridecyl ester
CID 6327512
Phosphonic acid, dioctadecyl ester
CID 6327799
Dilauryl phosphite
CID 6327798
Phosphoric acid, tris(decyl) ester
CID 77866
Phosphonic acid, decyl-, dibutyl ester
CID 99439
Phosphonic acid, dihexadecyl ester
CID 6336657
Octadecylphosphophosphoniumcholine
CID 10434026
Dioctyl methylphosphonate
CID 15779
Hexyl ethylphosphonofluoridate
CID 518781

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(fluoro)phosphoryl]oxyhexadecane?
The IUPAC name of 1-[butyl(fluoro)phosphoryl]oxyhexadecane (CID 156596334) is 1-[butyl(fluoro)phosphoryl]oxyhexadecane.
What is the SMILES notation for 1-[butyl(fluoro)phosphoryl]oxyhexadecane?
The canonical SMILES for 1-[butyl(fluoro)phosphoryl]oxyhexadecane is CCCCCCCCCCCCCCCCO[P@](=O)(F)CCCC.
What is the InChIKey of 1-[butyl(fluoro)phosphoryl]oxyhexadecane?
The InChIKey is CEGMKNGDPAYRIN-DEOSSOPVSA-N. The full InChI is InChI=1S/C20H42FO2P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21,22)20-6-4-2/h3-20H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[butyl(fluoro)phosphoryl]oxyhexadecane?
1-[butyl(fluoro)phosphoryl]oxyhexadecane has a molecular weight of 364.53 g/mol, XLogP of 8.45, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(fluoro)phosphoryl]oxyhexadecane is sourced from PubChem (CID 156596334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).