ethane;2-ethynyl-2,6,6-trimethyloxane

C12H22O — CID 145135988

IUPACethane;2-ethynyl-2,6,6-trimethyloxane
SMILESC#CC1(C)CCCC(C)(C)O1.CC
InChIInChI=1S/C10H16O.C2H6/c1-5-10(4)8-6-7-9(2,3)11-10;1-2/h1H,6-8H2,2-4H3;1-2H3
InChIKeyPIKIIOSSQLAJSR-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.38
Rot. Bonds

About ethane;2-ethynyl-2,6,6-trimethyloxane

ethane;2-ethynyl-2,6,6-trimethyloxane (PubChem CID 145135988) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is ethane;2-ethynyl-2,6,6-trimethyloxane.

Molecular Properties

Compound Nameethane;2-ethynyl-2,6,6-trimethyloxane
PubChem CID145135988
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Nameethane;2-ethynyl-2,6,6-trimethyloxane
SMILESC#CC1(C)CCCC(C)(C)O1.CC
InChIInChI=1S/C10H16O.C2H6/c1-5-10(4)8-6-7-9(2,3)11-10;1-2/h1H,6-8H2,2-4H3;1-2H3
InChIKeyPIKIIOSSQLAJSR-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethynyl-2,6,6-trimethyloxane?
The IUPAC name of ethane;2-ethynyl-2,6,6-trimethyloxane (CID 145135988) is ethane;2-ethynyl-2,6,6-trimethyloxane.
What is the SMILES notation for ethane;2-ethynyl-2,6,6-trimethyloxane?
The canonical SMILES for ethane;2-ethynyl-2,6,6-trimethyloxane is C#CC1(C)CCCC(C)(C)O1.CC.
What is the InChIKey of ethane;2-ethynyl-2,6,6-trimethyloxane?
The InChIKey is PIKIIOSSQLAJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C2H6/c1-5-10(4)8-6-7-9(2,3)11-10;1-2/h1H,6-8H2,2-4H3;1-2H3.
What are the key properties of ethane;2-ethynyl-2,6,6-trimethyloxane?
ethane;2-ethynyl-2,6,6-trimethyloxane has a molecular weight of 182.31 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethynyl-2,6,6-trimethyloxane is sourced from PubChem (CID 145135988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).