[2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium

C10H20O3 — CID 141279891

IUPAC[2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium
SMILESCCC(CC)/C(OC(C)(C)C)=[O+]\[O-]
InChIInChI=1S/C10H20O3/c1-6-8(7-2)9(13-11)12-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyPPJYPNNVPHZBSA-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.58
Rot. Bonds3

About [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium

[2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium (PubChem CID 141279891) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium.

Molecular Properties

Compound Name[2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium
PubChem CID141279891
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name[2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium
SMILESCCC(CC)/C(OC(C)(C)C)=[O+]\[O-]
InChIInChI=1S/C10H20O3/c1-6-8(7-2)9(13-11)12-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyPPJYPNNVPHZBSA-UHFFFAOYSA-N
XLogP1.58
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl 2-ethylhex-4-enoate
CID 141287366
1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium
CID 141005222
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
tert-butyl 2-ethylnon-7-enoate
CID 141062972
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
1-(2-methylbutan-2-yloxy)ethylidene-oxidooxidanium
CID 141216794
tert-butyl (2R)-2-aminobutanoate
CID 13283520

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium?
The IUPAC name of [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium (CID 141279891) is [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium.
What is the SMILES notation for [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium?
The canonical SMILES for [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium is CCC(CC)/C(OC(C)(C)C)=[O+]\[O-].
What is the InChIKey of [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium?
The InChIKey is PPJYPNNVPHZBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-6-8(7-2)9(13-11)12-10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium?
[2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium has a molecular weight of 188.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-1-[(2-methylpropan-2-yl)oxy]butylidene]-oxidooxidanium is sourced from PubChem (CID 141279891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).