but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate

C12H24NO5P — CID 173158159

IUPACbut-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate
SMILESCC=CC(=O)OP(=O)([O-])OCC(CCC)[N+](C)(C)C
InChIInChI=1S/C12H24NO5P/c1-6-8-11(13(3,4)5)10-17-19(15,16)18-12(14)9-7-2/h7,9,11H,6,8,10H2,1-5H3
InChIKeyAAIQUBXUPPNIIY-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.47
Rot. Bonds8

About but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate

but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate (PubChem CID 173158159) has the molecular formula C12H24NO5P and a molecular weight of 293.30 g/mol. Its IUPAC name is but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate.

Molecular Properties

Compound Namebut-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate
PubChem CID173158159
Molecular FormulaC12H24NO5P
Molecular Weight293.30 g/mol
Exact Mass293.14
IUPAC Namebut-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate
SMILESCC=CC(=O)OP(=O)([O-])OCC(CCC)[N+](C)(C)C
InChIInChI=1S/C12H24NO5P/c1-6-8-11(13(3,4)5)10-17-19(15,16)18-12(14)9-7-2/h7,9,11H,6,8,10H2,1-5H3
InChIKeyAAIQUBXUPPNIIY-UHFFFAOYSA-N
XLogP1.47
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate?
The IUPAC name of but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate (CID 173158159) is but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate.
What is the SMILES notation for but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate?
The canonical SMILES for but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate is CC=CC(=O)OP(=O)([O-])OCC(CCC)[N+](C)(C)C.
What is the InChIKey of but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate?
The InChIKey is AAIQUBXUPPNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO5P/c1-6-8-11(13(3,4)5)10-17-19(15,16)18-12(14)9-7-2/h7,9,11H,6,8,10H2,1-5H3.
What are the key properties of but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate?
but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate has a molecular weight of 293.30 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate is sourced from PubChem (CID 173158159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).