8-[(2-methylpropan-2-yl)oxy]oct-1-yne

C12H22O — CID 14185789

IUPAC8-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#CCCCCCCOC(C)(C)C
InChIInChI=1S/C12H22O/c1-5-6-7-8-9-10-11-13-12(2,3)4/h1H,6-11H2,2-4H3
InChIKeyVHWWIBQROZQKLJ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.39
Rot. Bonds6

About 8-[(2-methylpropan-2-yl)oxy]oct-1-yne

8-[(2-methylpropan-2-yl)oxy]oct-1-yne (PubChem CID 14185789) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxy]oct-1-yne.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxy]oct-1-yne
PubChem CID14185789
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name8-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#CCCCCCCOC(C)(C)C
InChIInChI=1S/C12H22O/c1-5-6-7-8-9-10-11-13-12(2,3)4/h1H,6-11H2,2-4H3
InChIKeyVHWWIBQROZQKLJ-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxy]oct-1-yne (CID 14185789) is 8-[(2-methylpropan-2-yl)oxy]oct-1-yne.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxy]oct-1-yne is C#CCCCCCCOC(C)(C)C.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The InChIKey is VHWWIBQROZQKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-6-7-8-9-10-11-13-12(2,3)4/h1H,6-11H2,2-4H3.
What are the key properties of 8-[(2-methylpropan-2-yl)oxy]oct-1-yne?
8-[(2-methylpropan-2-yl)oxy]oct-1-yne has a molecular weight of 182.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxy]oct-1-yne is sourced from PubChem (CID 14185789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).