12-[(2-methylpropan-2-yl)oxy]dodec-2-yne

C16H30O — CID 11053728

IUPAC12-[(2-methylpropan-2-yl)oxy]dodec-2-yne
SMILESCC#CCCCCCCCCCOC(C)(C)C
InChIInChI=1S/C16H30O/c1-5-6-7-8-9-10-11-12-13-14-15-17-16(2,3)4/h7-15H2,1-4H3
InChIKeyHVCQGLVNXOCUPG-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.95
Rot. Bonds9

About 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne

12-[(2-methylpropan-2-yl)oxy]dodec-2-yne (PubChem CID 11053728) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne.

Molecular Properties

Compound Name12-[(2-methylpropan-2-yl)oxy]dodec-2-yne
PubChem CID11053728
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name12-[(2-methylpropan-2-yl)oxy]dodec-2-yne
SMILESCC#CCCCCCCCCCOC(C)(C)C
InChIInChI=1S/C16H30O/c1-5-6-7-8-9-10-11-12-13-14-15-17-16(2,3)4/h7-15H2,1-4H3
InChIKeyHVCQGLVNXOCUPG-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.95
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 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne?
The IUPAC name of 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne (CID 11053728) is 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne.
What is the SMILES notation for 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne?
The canonical SMILES for 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne is CC#CCCCCCCCCCOC(C)(C)C.
What is the InChIKey of 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne?
The InChIKey is HVCQGLVNXOCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-5-6-7-8-9-10-11-12-13-14-15-17-16(2,3)4/h7-15H2,1-4H3.
What are the key properties of 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne?
12-[(2-methylpropan-2-yl)oxy]dodec-2-yne has a molecular weight of 238.41 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-methylpropan-2-yl)oxy]dodec-2-yne is sourced from PubChem (CID 11053728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).