4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne

C13H20O — CID 166766635

IUPAC4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne
SMILESC#CCC(CC#CC)COC(C)(C)C
InChIInChI=1S/C13H20O/c1-6-8-10-12(9-7-2)11-14-13(3,4)5/h2,12H,9-11H2,1,3-5H3
InChIKeyNUPWYHOZNZRLJB-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.85
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne

4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne (PubChem CID 166766635) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne
PubChem CID166766635
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne
SMILESC#CCC(CC#CC)COC(C)(C)C
InChIInChI=1S/C13H20O/c1-6-8-10-12(9-7-2)11-14-13(3,4)5/h2,12H,9-11H2,1,3-5H3
InChIKeyNUPWYHOZNZRLJB-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne (CID 166766635) is 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne is C#CCC(CC#CC)COC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne?
The InChIKey is NUPWYHOZNZRLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-6-8-10-12(9-7-2)11-14-13(3,4)5/h2,12H,9-11H2,1,3-5H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne?
4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne has a molecular weight of 192.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne is sourced from PubChem (CID 166766635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).