dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium

C16H28NO5+ — CID 123399868

IUPACdimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium
SMILESC=C(C)C(=O)OC[N+](C)(C)OCCC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C16H28NO5/c1-12(2)14(18)20-11-17(7,8)21-10-9-16(5,6)22-15(19)13(3)4/h1,3,9-11H2,2,4-8H3/q+1
InChIKeyYJAQNYXNPRVXKX-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.36
Rot. Bonds9

About dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium

dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium (PubChem CID 123399868) has the molecular formula C16H28NO5+ and a molecular weight of 314.40 g/mol. Its IUPAC name is dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium
PubChem CID123399868
Molecular FormulaC16H28NO5+
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Namedimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium
SMILESC=C(C)C(=O)OC[N+](C)(C)OCCC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C16H28NO5/c1-12(2)14(18)20-11-17(7,8)21-10-9-16(5,6)22-15(19)13(3)4/h1,3,9-11H2,2,4-8H3/q+1
InChIKeyYJAQNYXNPRVXKX-UHFFFAOYSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
CID 174680654
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
deuterium monohydride;trimethyl(2-methylprop-2-enoyloxymethyl)azanium
CID 158402875
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate
CID 89262538
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
[1-[bis[2-methyl-2-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropan-2-yl] 2-methylprop-2-enoate
CID 87627513
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
[2-methyl-4-[2-[4-[2-[4-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 89135330

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium?
The IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium (CID 123399868) is dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium.
What is the SMILES notation for dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium?
The canonical SMILES for dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium is C=C(C)C(=O)OC[N+](C)(C)OCCC(C)(C)OC(=O)C(=C)C.
What is the InChIKey of dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium?
The InChIKey is YJAQNYXNPRVXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO5/c1-12(2)14(18)20-11-17(7,8)21-10-9-16(5,6)22-15(19)13(3)4/h1,3,9-11H2,2,4-8H3/q+1.
What are the key properties of dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium?
dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium has a molecular weight of 314.40 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]-(2-methylprop-2-enoyloxymethyl)azanium is sourced from PubChem (CID 123399868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).