1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate

C10H26O2 — CID 157264678

IUPAC1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate
SMILESC#CC#CC.COCC(C)C.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C5H12O.C5H4.H2O.4H2/c1-5(2)4-6-3;1-3-5-4-2;;;;;/h5H,4H2,1-3H3;1H,2H3;1H2;4*1H
InChIKeyHLCAYLOEJXYNAV-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.09
Rot. Bonds2

About 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate

1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate (PubChem CID 157264678) has the molecular formula C10H26O2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate.

Molecular Properties

Compound Name1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate
PubChem CID157264678
Molecular FormulaC10H26O2
Molecular Weight178.32 g/mol
Exact Mass178.19
IUPAC Name1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate
SMILESC#CC#CC.COCC(C)C.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C5H12O.C5H4.H2O.4H2/c1-5(2)4-6-3;1-3-5-4-2;;;;;/h5H,4H2,1-3H3;1H,2H3;1H2;4*1H
InChIKeyHLCAYLOEJXYNAV-UHFFFAOYSA-N
XLogP2.09
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
CID 159623908
but-2-yne;1-methoxypropane;molecular hydrogen;hydrate
CID 159701527
1-methoxybut-3-yn-2-ylphosphane
CID 123631279
trioctacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181-hennonacontayne
CID 123903033
hentetracontadicta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,221,223,225,227,229,231,233,235,237,239-icosahectayne
CID 59401162
CID 59269731
CID 59269731
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668
heptanonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195-octanonacontayne
CID 140801165
bromomethane;methane;1-methoxy-2-methylpropane;2-methylpropan-1-ol
CID 159979197
heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane
CID 159743950
(2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine
CID 167274032
2-methyl-1-prop-2-ynoxypropane
CID 57470525

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate?
The IUPAC name of 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate (CID 157264678) is 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate.
What is the SMILES notation for 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate?
The canonical SMILES for 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate is C#CC#CC.COCC(C)C.O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate?
The InChIKey is HLCAYLOEJXYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.C5H4.H2O.4H2/c1-5(2)4-6-3;1-3-5-4-2;;;;;/h5H,4H2,1-3H3;1H,2H3;1H2;4*1H.
What are the key properties of 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate?
1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate has a molecular weight of 178.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methylpropane;molecular hydrogen;penta-1,3-diyne;hydrate is sourced from PubChem (CID 157264678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).