2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne

C12H22O — CID 140767581

IUPAC2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne
SMILESCC(C)C#CC(C)(C)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-10(2)8-9-12(6,7)13-11(3,4)5/h10H,1-7H3
InChIKeyAGAHPSCOEIHXJD-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.24
Rot. Bonds1

About 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne

2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne (PubChem CID 140767581) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne.

Molecular Properties

Compound Name2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne
PubChem CID140767581
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne
SMILESCC(C)C#CC(C)(C)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-10(2)8-9-12(6,7)13-11(3,4)5/h10H,1-7H3
InChIKeyAGAHPSCOEIHXJD-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.24
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

[3-methyl-3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]silane
CID 173339009
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;2-methylpropane
CID 87070138
methane;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;2-propan-2-yloxypropane
CID 174359960
2,2,5-trimethylhex-3-yn-1-ol
CID 176628997
2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol
CID 158320371
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
copper;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 90105621
2,5-dimethylhex-3-yn-2-ol;4-methylpent-2-yn-1-ol
CID 157228272
N'-[2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-N-propan-2-ylmethanediimine
CID 139635755
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
3-ethyl-2,6-dimethylhept-4-yn-3-ol
CID 88969686
chloro hypochlorite;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 160856003

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne?
The IUPAC name of 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne (CID 140767581) is 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne.
What is the SMILES notation for 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne?
The canonical SMILES for 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne is CC(C)C#CC(C)(C)OC(C)(C)C.
What is the InChIKey of 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne?
The InChIKey is AGAHPSCOEIHXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-10(2)8-9-12(6,7)13-11(3,4)5/h10H,1-7H3.
What are the key properties of 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne?
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne has a molecular weight of 182.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne is sourced from PubChem (CID 140767581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).