2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane

C16H26O — CID 59904260

IUPAC2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane
SMILESCC1OC1C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H26O/c1-11-12(17-11)16-8-13(2)5-14(3,9-16)7-15(4,6-13)10-16/h11-12H,5-10H2,1-4H3
InChIKeyALJGPQZUFVAIRH-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.16
Rot. Bonds1

About 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane

2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane (PubChem CID 59904260) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane.

Molecular Properties

Compound Name2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane
PubChem CID59904260
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane
SMILESCC1OC1C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H26O/c1-11-12(17-11)16-8-13(2)5-14(3,9-16)7-15(4,6-13)10-16/h11-12H,5-10H2,1-4H3
InChIKeyALJGPQZUFVAIRH-UHFFFAOYSA-N
XLogP4.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,3,5,7-tetramethyltricyclo[3.3.1.03,7]nonane
CID 140892092
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
5,7-dimethyltetracyclo[3.3.1.13,7.01,3]decane
CID 101114626
(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane
CID 59096410
1-fluoro-3,5,7-trimethyladamantane
CID 23235267
1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane
CID 167594424
1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
CID 23415185
azanium 3,5,7-trimethyladamantan-1-olate
CID 142767808
(3R)-2,3-dimethyl-1,4-dioxane
CID 134576356
2,2,3-trimethyl-6-oxabicyclo[3.1.0]hexane
CID 123178481
2,3-dimethyl-2-[(3-methyloxiran-2-yl)methyl]oxirane
CID 87908913
1-(3-methyloxiran-2-yl)cyclobutane-1-carboxamide
CID 163434471

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane?
The IUPAC name of 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane (CID 59904260) is 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane.
What is the SMILES notation for 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane?
The canonical SMILES for 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane is CC1OC1C12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane?
The InChIKey is ALJGPQZUFVAIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-11-12(17-11)16-8-13(2)5-14(3,9-16)7-15(4,6-13)10-16/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane?
2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane has a molecular weight of 234.38 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,5,7-trimethyl-1-adamantyl)oxirane is sourced from PubChem (CID 59904260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).