1-aminoethenyl butyl hydrogen phosphate

C6H14NO4P — CID 174480926

IUPAC1-aminoethenyl butyl hydrogen phosphate
SMILESC=C(N)OP(=O)(O)OCCCC
InChIInChI=1S/C6H14NO4P/c1-3-4-5-10-12(8,9)11-6(2)7/h2-5,7H2,1H3,(H,8,9)
InChIKeyOSOARXOYMXVJCX-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.35
Rot. Bonds6

About 1-aminoethenyl butyl hydrogen phosphate

1-aminoethenyl butyl hydrogen phosphate (PubChem CID 174480926) has the molecular formula C6H14NO4P and a molecular weight of 195.15 g/mol. Its IUPAC name is 1-aminoethenyl butyl hydrogen phosphate.

Molecular Properties

Compound Name1-aminoethenyl butyl hydrogen phosphate
PubChem CID174480926
Molecular FormulaC6H14NO4P
Molecular Weight195.15 g/mol
Exact Mass195.07
IUPAC Name1-aminoethenyl butyl hydrogen phosphate
SMILESC=C(N)OP(=O)(O)OCCCC
InChIInChI=1S/C6H14NO4P/c1-3-4-5-10-12(8,9)11-6(2)7/h2-5,7H2,1H3,(H,8,9)
InChIKeyOSOARXOYMXVJCX-UHFFFAOYSA-N
XLogP1.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dibutyl hydrogen phosphate
CID 158586372
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butoxyphosphonamidic acid;guanidine
CID 175407488
butyl heptyl hydrogen phosphate
CID 86151412
butyl phosphono hydrogen phosphate
CID 22278195
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
dibutyl hydrogen phosphate;2-methylidenepentanoic acid
CID 87204754
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of 1-aminoethenyl butyl hydrogen phosphate?
The IUPAC name of 1-aminoethenyl butyl hydrogen phosphate (CID 174480926) is 1-aminoethenyl butyl hydrogen phosphate.
What is the SMILES notation for 1-aminoethenyl butyl hydrogen phosphate?
The canonical SMILES for 1-aminoethenyl butyl hydrogen phosphate is C=C(N)OP(=O)(O)OCCCC.
What is the InChIKey of 1-aminoethenyl butyl hydrogen phosphate?
The InChIKey is OSOARXOYMXVJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO4P/c1-3-4-5-10-12(8,9)11-6(2)7/h2-5,7H2,1H3,(H,8,9).
What are the key properties of 1-aminoethenyl butyl hydrogen phosphate?
1-aminoethenyl butyl hydrogen phosphate has a molecular weight of 195.15 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethenyl butyl hydrogen phosphate is sourced from PubChem (CID 174480926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).