dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C17H32NO4+ — CID 123421043

IUPACdimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESC=C(OC(=O)C(C)CC[N+](C)(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H32NO4/c1-12(2)14(4)21-15(19)13(3)10-11-18(8,9)16(20)22-17(5,6)7/h12-13H,4,10-11H2,1-3,5-9H3/q+1
InChIKeyJZGRQXPULCTXCU-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.74
Rot. Bonds6

About dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium

dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 123421043) has the molecular formula C17H32NO4+ and a molecular weight of 314.45 g/mol. Its IUPAC name is dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID123421043
Molecular FormulaC17H32NO4+
Molecular Weight314.45 g/mol
Exact Mass314.23
IUPAC Namedimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESC=C(OC(=O)C(C)CC[N+](C)(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H32NO4/c1-12(2)14(4)21-15(19)13(3)10-11-18(8,9)16(20)22-17(5,6)7/h12-13H,4,10-11H2,1-3,5-9H3/q+1
InChIKeyJZGRQXPULCTXCU-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 123421043) is dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium is C=C(OC(=O)C(C)CC[N+](C)(C)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is JZGRQXPULCTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32NO4/c1-12(2)14(4)21-15(19)13(3)10-11-18(8,9)16(20)22-17(5,6)7/h12-13H,4,10-11H2,1-3,5-9H3/q+1.
What are the key properties of dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 314.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 123421043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).