2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane

C10H16O2 — CID 15304107

IUPAC2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane
SMILESCOCC1OC1C#CC(C)(C)C
InChIInChI=1S/C10H16O2/c1-10(2,3)6-5-8-9(12-8)7-11-4/h8-9H,7H2,1-4H3
InChIKeyKLAQTVLFWNVZIT-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.45
Rot. Bonds2

About 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane

2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane (PubChem CID 15304107) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane
PubChem CID15304107
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane
SMILESCOCC1OC1C#CC(C)(C)C
InChIInChI=1S/C10H16O2/c1-10(2,3)6-5-8-9(12-8)7-11-4/h8-9H,7H2,1-4H3
InChIKeyKLAQTVLFWNVZIT-UHFFFAOYSA-N
XLogP1.45
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane (CID 15304107) is 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane is COCC1OC1C#CC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane?
The InChIKey is KLAQTVLFWNVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,3)6-5-8-9(12-8)7-11-4/h8-9H,7H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane?
2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane has a molecular weight of 168.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane is sourced from PubChem (CID 15304107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).