5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate

C15H27NO4 — CID 172718201

IUPAC5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
SMILESC=C(C)C(=O)OCCCC[N+](C)(C)CCCCC(=O)[O-]
InChIInChI=1S/C15H27NO4/c1-13(2)15(19)20-12-8-7-11-16(3,4)10-6-5-9-14(17)18/h1,5-12H2,2-4H3
InChIKeyGDLRPGMXCFNWDF-UHFFFAOYSA-N
MW285.38 g/mol
LogP0.88
Rot. Bonds11

About 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate

5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate (PubChem CID 172718201) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
PubChem CID172718201
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
SMILESC=C(C)C(=O)OCCCC[N+](C)(C)CCCCC(=O)[O-]
InChIInChI=1S/C15H27NO4/c1-13(2)15(19)20-12-8-7-11-16(3,4)10-6-5-9-14(17)18/h1,5-12H2,2-4H3
InChIKeyGDLRPGMXCFNWDF-UHFFFAOYSA-N
XLogP0.88
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
CID 172766453
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
dimethyl-bis[11-(3-methylbuta-1,3-dien-2-yloxy)undecyl]azanium
CID 89087238
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
sodium 5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoate
CID 162317079
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate?
The IUPAC name of 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate (CID 172718201) is 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate is C=C(C)C(=O)OCCCC[N+](C)(C)CCCCC(=O)[O-].
What is the InChIKey of 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate?
The InChIKey is GDLRPGMXCFNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-13(2)15(19)20-12-8-7-11-16(3,4)10-6-5-9-14(17)18/h1,5-12H2,2-4H3.
What are the key properties of 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate?
5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate has a molecular weight of 285.38 g/mol, XLogP of 0.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate is sourced from PubChem (CID 172718201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).