1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium

C16H25O2+ — CID 161402913

IUPAC1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium
SMILES[H]/[O+]=C(\C=C)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O2/c1-4-15(17)18-16(10(2)3)13-6-11-5-12(8-13)9-14(16)7-11/h4,10-14H,1,5-9H2,2-3H3/p+1
InChIKeyVULULCJGEQPEOV-UHFFFAOYSA-O
MW249.37 g/mol
LogP3.54
Rot. Bonds3

About 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium

1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium (PubChem CID 161402913) has the molecular formula C16H25O2+ and a molecular weight of 249.37 g/mol. Its IUPAC name is 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium.

Molecular Properties

Compound Name1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium
PubChem CID161402913
Molecular FormulaC16H25O2+
Molecular Weight249.37 g/mol
Exact Mass249.18
IUPAC Name1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium
SMILES[H]/[O+]=C(\C=C)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O2/c1-4-15(17)18-16(10(2)3)13-6-11-5-12(8-13)9-14(16)7-11/h4,10-14H,1,5-9H2,2-3H3/p+1
InChIKeyVULULCJGEQPEOV-UHFFFAOYSA-O
XLogP3.54
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-propan-2-yl-2-adamantyl) prop-2-enoate;yttrium
CID 58325682
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734807
(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 126726910
2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid
CID 174905992
(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
CID 69442328
(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate
CID 162347303
[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate
CID 139977444
2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid
CID 118451204
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097471

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium?
The IUPAC name of 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium (CID 161402913) is 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium.
What is the SMILES notation for 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium?
The canonical SMILES for 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium is [H]/[O+]=C(\C=C)OC1(C(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium?
The InChIKey is VULULCJGEQPEOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24O2/c1-4-15(17)18-16(10(2)3)13-6-11-5-12(8-13)9-14(16)7-11/h4,10-14H,1,5-9H2,2-3H3/p+1.
What are the key properties of 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium?
1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium has a molecular weight of 249.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium is sourced from PubChem (CID 161402913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).