6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne

C13H24O — CID 89181143

IUPAC6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#CCCCC(C)(CC)OC(C)(C)C
InChIInChI=1S/C13H24O/c1-7-9-10-11-13(6,8-2)14-12(3,4)5/h1H,8-11H2,2-6H3
InChIKeyASSXVYNGSMMWHT-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.77
Rot. Bonds5

About 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne

6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne (PubChem CID 89181143) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne.

Molecular Properties

Compound Name6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne
PubChem CID89181143
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#CCCCC(C)(CC)OC(C)(C)C
InChIInChI=1S/C13H24O/c1-7-9-10-11-13(6,8-2)14-12(3,4)5/h1H,8-11H2,2-6H3
InChIKeyASSXVYNGSMMWHT-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-1-heptyn-3-ol
CID 220863
1-Heptyne, 3-ethoxy-3,4-dimethyl-
CID 566237
4-Methyl-1-octyn-4-ol
CID 10909658
(4S)-4-methyloct-1-yn-4-ol
CID 12884303
3-Methoxy-3,4-dimethyl-1-heptyne
CID 557785
1-Ethynyl-1-propoxycyclohexane
CID 11480654
3-Methoxy-3-methylhept-1-yne
CID 12557021
(4R)-4-Methyloct-1-yn-4-ol
CID 12884302
5-Methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 14554425
3-Ethyloct-7-yn-3-ol
CID 19367729
4-Methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 20430987
3-Methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 20430988

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The IUPAC name of 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne (CID 89181143) is 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne.
What is the SMILES notation for 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The canonical SMILES for 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne is C#CCCCC(C)(CC)OC(C)(C)C.
What is the InChIKey of 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The InChIKey is ASSXVYNGSMMWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-7-9-10-11-13(6,8-2)14-12(3,4)5/h1H,8-11H2,2-6H3.
What are the key properties of 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne?
6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne has a molecular weight of 196.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[(2-methylpropan-2-yl)oxy]oct-1-yne is sourced from PubChem (CID 89181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).