[6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium

C13H24FNO6P+ — CID 87459404

IUPAC[6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium
SMILESCCCC(=O)OCOC(=O)NC(F)CCC(C)CC[P+](=O)O
InChIInChI=1S/C13H23FNO6P/c1-3-4-12(16)20-9-21-13(17)15-11(14)6-5-10(2)7-8-22(18)19/h10-11H,3-9H2,1-2H3,(H-,15,17,18,19)/p+1
InChIKeyLGGMSQHELXFWOC-UHFFFAOYSA-O
MW340.31 g/mol
LogP2.85
Rot. Bonds11

About [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium

[6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium (PubChem CID 87459404) has the molecular formula C13H24FNO6P+ and a molecular weight of 340.31 g/mol. Its IUPAC name is [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium
PubChem CID87459404
Molecular FormulaC13H24FNO6P+
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name[6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium
SMILESCCCC(=O)OCOC(=O)NC(F)CCC(C)CC[P+](=O)O
InChIInChI=1S/C13H23FNO6P/c1-3-4-12(16)20-9-21-13(17)15-11(14)6-5-10(2)7-8-22(18)19/h10-11H,3-9H2,1-2H3,(H-,15,17,18,19)/p+1
InChIKeyLGGMSQHELXFWOC-UHFFFAOYSA-O
XLogP2.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium
CID 87458629
propan-2-yloxymethyl butanoate
CID 87360583
3-chlorobutyl butanoate
CID 11622436
(3-butoxy-3-oxopropyl)-hydroxy-oxophosphanium
CID 14695651
2,7-dimethyloctyl butanoate
CID 3024201
2-aminopropyl butanoate
CID 87536199
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
methane;methoxymethyl butanoate
CID 159855538
bis(4-methyloctyl) butanedioate
CID 177339681
2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate
CID 174648403

Frequently Asked Questions

What is the IUPAC name of [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium?
The IUPAC name of [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium (CID 87459404) is [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium?
The canonical SMILES for [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium is CCCC(=O)OCOC(=O)NC(F)CCC(C)CC[P+](=O)O.
What is the InChIKey of [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium?
The InChIKey is LGGMSQHELXFWOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23FNO6P/c1-3-4-12(16)20-9-21-13(17)15-11(14)6-5-10(2)7-8-22(18)19/h10-11H,3-9H2,1-2H3,(H-,15,17,18,19)/p+1.
What are the key properties of [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium?
[6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium has a molecular weight of 340.31 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 87459404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).