tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate

C21H41N2O7P — CID 156545678

IUPACtert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate
SMILESCCCCCCCCC(=O)NNC(=O)CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C21H41N2O7P/c1-7-10-11-12-13-14-15-18(24)22-23-19(25)16-17(20(26)30-21(4,5)6)31(27,28-8-2)29-9-3/h17H,7-16H2,1-6H3,(H,22,24)(H,23,25)
InChIKeySKPRHGNGODCURG-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.25
Rot. Bonds15

About tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate

tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate (PubChem CID 156545678) has the molecular formula C21H41N2O7P and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate
PubChem CID156545678
Molecular FormulaC21H41N2O7P
Molecular Weight464.54 g/mol
Exact Mass464.27
IUPAC Nametert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate
SMILESCCCCCCCCC(=O)NNC(=O)CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C21H41N2O7P/c1-7-10-11-12-13-14-15-18(24)22-23-19(25)16-17(20(26)30-21(4,5)6)31(27,28-8-2)29-9-3/h17H,7-16H2,1-6H3,(H,22,24)(H,23,25)
InChIKeySKPRHGNGODCURG-UHFFFAOYSA-N
XLogP4.25
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate
CID 156545814
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate
CID 156537694
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59180738
tert-butyl 2-nitro-4-oxopentadecanoate
CID 152560182
(decanoylamino)urea
CID 65426818
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl 3-formamido-2-(octadecanoylamino)propanoate
CID 178135295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate (CID 156545678) is tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate is CCCCCCCCC(=O)NNC(=O)CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate?
The InChIKey is SKPRHGNGODCURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2O7P/c1-7-10-11-12-13-14-15-18(24)22-23-19(25)16-17(20(26)30-21(4,5)6)31(27,28-8-2)29-9-3/h17H,7-16H2,1-6H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate?
tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate has a molecular weight of 464.54 g/mol, XLogP of 4.25, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate is sourced from PubChem (CID 156545678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).