(2S,6R)-2-ethynyl-6-methyloxane

C8H12O — CID 50936940

IUPAC(2S,6R)-2-ethynyl-6-methyloxane
SMILESC#C[C@@H]1CCC[C@@H](C)O1
InChIInChI=1S/C8H12O/c1-3-8-6-4-5-7(2)9-8/h1,7-8H,4-6H2,2H3/t7-,8-/m1/s1
InChIKeyCXKYYKRREGTQBX-HTQZYQBOSA-N
MW124.18 g/mol
LogP1.58
Rot. Bonds

About (2S,6R)-2-ethynyl-6-methyloxane

(2S,6R)-2-ethynyl-6-methyloxane (PubChem CID 50936940) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (2S,6R)-2-ethynyl-6-methyloxane.

Molecular Properties

Compound Name(2S,6R)-2-ethynyl-6-methyloxane
PubChem CID50936940
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(2S,6R)-2-ethynyl-6-methyloxane
SMILESC#C[C@@H]1CCC[C@@H](C)O1
InChIInChI=1S/C8H12O/c1-3-8-6-4-5-7(2)9-8/h1,7-8H,4-6H2,2H3/t7-,8-/m1/s1
InChIKeyCXKYYKRREGTQBX-HTQZYQBOSA-N
XLogP1.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethynyloxane
CID 12160932
2-(Prop-2-yn-1-yl)oxane
CID 10898717
2-(But-3-yn-1-yl)oxane
CID 13839338
2-Ethynyl-6-methyloxane
CID 73823629
3-Butoxyoct-1-yne
CID 20555681
(2S)-2-Ethynyloxane
CID 124405869
3-Pentoxyoct-1-yne
CID 11041692
3-[(2-Methylpropan-2-yl)oxy]oct-1-yne
CID 12854183
(2R,3R)-2-butyl-3-ethynyloxirane
CID 10796741
3-But-2-ynoxycycloheptyne
CID 11385327
(2S,3R)-3-iodo-2-oct-1-ynyloxane
CID 12030655
(2R,3S)-3-iodo-2-oct-1-ynyloxane
CID 15420484

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-ethynyl-6-methyloxane?
The IUPAC name of (2S,6R)-2-ethynyl-6-methyloxane (CID 50936940) is (2S,6R)-2-ethynyl-6-methyloxane.
What is the SMILES notation for (2S,6R)-2-ethynyl-6-methyloxane?
The canonical SMILES for (2S,6R)-2-ethynyl-6-methyloxane is C#C[C@@H]1CCC[C@@H](C)O1.
What is the InChIKey of (2S,6R)-2-ethynyl-6-methyloxane?
The InChIKey is CXKYYKRREGTQBX-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O/c1-3-8-6-4-5-7(2)9-8/h1,7-8H,4-6H2,2H3/t7-,8-/m1/s1.
What are the key properties of (2S,6R)-2-ethynyl-6-methyloxane?
(2S,6R)-2-ethynyl-6-methyloxane has a molecular weight of 124.18 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-ethynyl-6-methyloxane is sourced from PubChem (CID 50936940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).