6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne

C15H28O — CID 88929340

IUPAC6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne
SMILESC#CCC(C)(C)CC(C)(CC)O[C@H](C)CC
InChIInChI=1S/C15H28O/c1-8-11-14(5,6)12-15(7,10-3)16-13(4)9-2/h1,13H,9-12H2,2-7H3/t13-,15?/m1/s1
InChIKeyBYIOLVBPOSLFGG-AFYYWNPRSA-N
MW224.39 g/mol
LogP4.41
Rot. Bonds7

About 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne

6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne (PubChem CID 88929340) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne.

Molecular Properties

Compound Name6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne
PubChem CID88929340
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne
SMILESC#CCC(C)(C)CC(C)(CC)O[C@H](C)CC
InChIInChI=1S/C15H28O/c1-8-11-14(5,6)12-15(7,10-3)16-13(4)9-2/h1,13H,9-12H2,2-7H3/t13-,15?/m1/s1
InChIKeyBYIOLVBPOSLFGG-AFYYWNPRSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.41
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 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne?
The IUPAC name of 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne (CID 88929340) is 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne.
What is the SMILES notation for 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne?
The canonical SMILES for 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne is C#CCC(C)(C)CC(C)(CC)O[C@H](C)CC.
What is the InChIKey of 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne?
The InChIKey is BYIOLVBPOSLFGG-AFYYWNPRSA-N. The full InChI is InChI=1S/C15H28O/c1-8-11-14(5,6)12-15(7,10-3)16-13(4)9-2/h1,13H,9-12H2,2-7H3/t13-,15?/m1/s1.
What are the key properties of 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne?
6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne has a molecular weight of 224.39 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-butan-2-yl]oxy-4,4,6-trimethyloct-1-yne is sourced from PubChem (CID 88929340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).