2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane

C64H138O14 — CID 160586903

IUPAC2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane
SMILESC.C#CCCOC(C)(C)C.C#CCOC(C)(C)C.CCC(O)COC(C)(C)C.CCC(O)COC(C)(C)C.CC[C@@H](O)COC(C)(C)C.CC[C@@H](O)COC(C)(C)C.CC[C@H](O)COC(C)(C)C.CC[C@H](O)COC(C)(C)C
InChIInChI=1S/6C8H18O2.C8H14O.C7H12O.CH4/c6*1-5-7(9)6-10-8(2,3)4;1-5-6-7-9-8(2,3)4;1-5-6-8-7(2,3)4;/h6*7,9H,5-6H2,1-4H3;1H,6-7H2,2-4H3;1H,6H2,2-4H3;1H4/t4*7-;;;;;/m1100...../s1
InChIKeyRCMWZEWLKVJCHU-JOYLGATRSA-N
MW1131.79 g/mol
LogP13.33
Rot. Bonds21

About 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane

2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane (PubChem CID 160586903) has the molecular formula C64H138O14 and a molecular weight of 1131.79 g/mol. Its IUPAC name is 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane.

Molecular Properties

Compound Name2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane
PubChem CID160586903
Molecular FormulaC64H138O14
Molecular Weight1131.79 g/mol
Exact Mass1131.01
IUPAC Name2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane
SMILESC.C#CCCOC(C)(C)C.C#CCOC(C)(C)C.CCC(O)COC(C)(C)C.CCC(O)COC(C)(C)C.CC[C@@H](O)COC(C)(C)C.CC[C@@H](O)COC(C)(C)C.CC[C@H](O)COC(C)(C)C.CC[C@H](O)COC(C)(C)C
InChIInChI=1S/6C8H18O2.C8H14O.C7H12O.CH4/c6*1-5-7(9)6-10-8(2,3)4;1-5-6-7-9-8(2,3)4;1-5-6-8-7(2,3)4;/h6*7,9H,5-6H2,1-4H3;1H,6-7H2,2-4H3;1H,6H2,2-4H3;1H4/t4*7-;;;;;/m1100...../s1
InChIKeyRCMWZEWLKVJCHU-JOYLGATRSA-N
XLogP13.33
TPSA195.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.79
LogP ≤ 513.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane?
The IUPAC name of 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane (CID 160586903) is 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane.
What is the SMILES notation for 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane?
The canonical SMILES for 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane is C.C#CCCOC(C)(C)C.C#CCOC(C)(C)C.CCC(O)COC(C)(C)C.CCC(O)COC(C)(C)C.CC[C@@H](O)COC(C)(C)C.CC[C@@H](O)COC(C)(C)C.CC[C@H](O)COC(C)(C)C.CC[C@H](O)COC(C)(C)C.
What is the InChIKey of 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane?
The InChIKey is RCMWZEWLKVJCHU-JOYLGATRSA-N. The full InChI is InChI=1S/6C8H18O2.C8H14O.C7H12O.CH4/c6*1-5-7(9)6-10-8(2,3)4;1-5-6-7-9-8(2,3)4;1-5-6-8-7(2,3)4;/h6*7,9H,5-6H2,1-4H3;1H,6-7H2,2-4H3;1H,6H2,2-4H3;1H4/t4*7-;;;;;/m1100...../s1.
What are the key properties of 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane?
2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane has a molecular weight of 1131.79 g/mol, XLogP of 13.33, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-2-methylpropane;methane;bis(1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2R)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);bis((2S)-1-[(2-methylpropan-2-yl)oxy]butan-2-ol);2-methyl-2-prop-2-ynoxypropane is sourced from PubChem (CID 160586903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).