diethyl 4-(prop-2-enoylamino)butyl phosphate

C11H22NO5P — CID 151131859

IUPACdiethyl 4-(prop-2-enoylamino)butyl phosphate
SMILESC=CC(=O)NCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C11H22NO5P/c1-4-11(13)12-9-7-8-10-17-18(14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,12,13)
InChIKeyMUJVEKAZWKNQAE-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.27
Rot. Bonds11

About diethyl 4-(prop-2-enoylamino)butyl phosphate

diethyl 4-(prop-2-enoylamino)butyl phosphate (PubChem CID 151131859) has the molecular formula C11H22NO5P and a molecular weight of 279.27 g/mol. Its IUPAC name is diethyl 4-(prop-2-enoylamino)butyl phosphate.

Molecular Properties

Compound Namediethyl 4-(prop-2-enoylamino)butyl phosphate
PubChem CID151131859
Molecular FormulaC11H22NO5P
Molecular Weight279.27 g/mol
Exact Mass279.12
IUPAC Namediethyl 4-(prop-2-enoylamino)butyl phosphate
SMILESC=CC(=O)NCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C11H22NO5P/c1-4-11(13)12-9-7-8-10-17-18(14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,12,13)
InChIKeyMUJVEKAZWKNQAE-UHFFFAOYSA-N
XLogP2.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[(2,2,2-trifluoroacetyl)amino]pentyl phosphate
CID 10711824
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
CID 145264557
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-heptadecylprop-2-enamide
CID 20727742
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
6-(prop-2-enoylamino)hexyl 2-methylpropanoate
CID 59532953
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-butylprop-2-enamide;hydrofluoride
CID 174533496
tris[(prop-2-enoylamino)methyl] phosphate
CID 158064105

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(prop-2-enoylamino)butyl phosphate?
The IUPAC name of diethyl 4-(prop-2-enoylamino)butyl phosphate (CID 151131859) is diethyl 4-(prop-2-enoylamino)butyl phosphate.
What is the SMILES notation for diethyl 4-(prop-2-enoylamino)butyl phosphate?
The canonical SMILES for diethyl 4-(prop-2-enoylamino)butyl phosphate is C=CC(=O)NCCCCOP(=O)(OCC)OCC.
What is the InChIKey of diethyl 4-(prop-2-enoylamino)butyl phosphate?
The InChIKey is MUJVEKAZWKNQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO5P/c1-4-11(13)12-9-7-8-10-17-18(14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,12,13).
What are the key properties of diethyl 4-(prop-2-enoylamino)butyl phosphate?
diethyl 4-(prop-2-enoylamino)butyl phosphate has a molecular weight of 279.27 g/mol, XLogP of 2.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(prop-2-enoylamino)butyl phosphate is sourced from PubChem (CID 151131859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).