4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne

C12H22O2 — CID 134897023

IUPAC4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne
SMILESCOC(C#CCOC(C)(C)C)C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)11(13-6)8-7-9-14-12(3,4)5/h10-11H,9H2,1-6H3
InChIKeyHOQYEVNZSYUMTR-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.48
Rot. Bonds3

About 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne

4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne (PubChem CID 134897023) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne.

Molecular Properties

Compound Name4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne
PubChem CID134897023
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne
SMILESCOC(C#CCOC(C)(C)C)C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)11(13-6)8-7-9-14-12(3,4)5/h10-11H,9H2,1-6H3
InChIKeyHOQYEVNZSYUMTR-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne?
The IUPAC name of 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne (CID 134897023) is 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne.
What is the SMILES notation for 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne?
The canonical SMILES for 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne is COC(C#CCOC(C)(C)C)C(C)C.
What is the InChIKey of 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne?
The InChIKey is HOQYEVNZSYUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)11(13-6)8-7-9-14-12(3,4)5/h10-11H,9H2,1-6H3.
What are the key properties of 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne?
4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne has a molecular weight of 198.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hex-2-yne is sourced from PubChem (CID 134897023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).