5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

C13H24O — CID 14554425

IUPAC5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#CC(CC(C)CCC)OC(C)(C)C
InChIInChI=1S/C13H24O/c1-7-9-11(3)10-12(8-2)14-13(4,5)6/h2,11-12H,7,9-10H2,1,3-6H3
InChIKeyTYMBFLCWHZDWIA-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.63
Rot. Bonds5

About 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (PubChem CID 14554425) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.

Molecular Properties

Compound Name5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
PubChem CID14554425
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#CC(CC(C)CCC)OC(C)(C)C
InChIInChI=1S/C13H24O/c1-7-9-11(3)10-12(8-2)14-13(4,5)6/h2,11-12H,7,9-10H2,1,3-6H3
InChIKeyTYMBFLCWHZDWIA-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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-((1,1-Dimethylethoxy)methyl)heptane
CID 545858
(1-Methoxyprop-2-yn-1-yl)cyclopentane
CID 155971007
2,2-Dimethyl-4-(prop-2-yn-1-yl)oxane
CID 177798328
1-Heptyne, 3-ethoxy-3,4-dimethyl-
CID 566237
3-[(1-Methylethoxy)methyl]heptane
CID 3023970
3-Fluoro-6-(propan-2-yloxymethyl)cyclooctyne
CID 123830685
3-[(2-Methylpropan-2-yl)oxy]oct-1-yne
CID 12854183
2,2-Dibutyl-3-ethynyloxirane
CID 134927849
(2S,3R)-3-butyl-2-ethynyl-2-propyloxirane
CID 134993102
3-Ethynyl-2,2-dipentyloxirane
CID 135050307
trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane
CID 15441433
cis-(1R,2S)-1-hex-1-ynyl-2-propoxycyclohexane
CID 15441434

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (CID 14554425) is 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.
What is the SMILES notation for 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The canonical SMILES for 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is C#CC(CC(C)CCC)OC(C)(C)C.
What is the InChIKey of 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The InChIKey is TYMBFLCWHZDWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-7-9-11(3)10-12(8-2)14-13(4,5)6/h2,11-12H,7,9-10H2,1,3-6H3.
What are the key properties of 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne has a molecular weight of 196.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is sourced from PubChem (CID 14554425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).