acetonitrile;ethanol;hexane;toluene

C17H31NO — CID 172679434

IUPACacetonitrile;ethanol;hexane;toluene
SMILESCC#N.CCCCCC.CCO.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14.C2H3N.C2H6O/c1-7-5-3-2-4-6-7;1-3-5-6-4-2;2*1-2-3/h2-6H,1H3;3-6H2,1-2H3;1H3;3H,2H2,1H3
InChIKeyAETKNEZMSYPVOO-UHFFFAOYSA-N
MW265.44 g/mol
LogP5.11
Rot. Bonds3

About acetonitrile;ethanol;hexane;toluene

acetonitrile;ethanol;hexane;toluene (PubChem CID 172679434) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is acetonitrile;ethanol;hexane;toluene.

Molecular Properties

Compound Nameacetonitrile;ethanol;hexane;toluene
PubChem CID172679434
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Nameacetonitrile;ethanol;hexane;toluene
SMILESCC#N.CCCCCC.CCO.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14.C2H3N.C2H6O/c1-7-5-3-2-4-6-7;1-3-5-6-4-2;2*1-2-3/h2-6H,1H3;3-6H2,1-2H3;1H3;3H,2H2,1H3
InChIKeyAETKNEZMSYPVOO-UHFFFAOYSA-N
XLogP5.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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azane;ethanol;toluene
CID 131739211
ethanol;toluene;trihydrochloride
CID 175328160
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CID 91141912
pentanenitrile;toluene
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hexane;propan-2-ol;toluene
CID 70146833
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CID 174930487

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethanol;hexane;toluene?
The IUPAC name of acetonitrile;ethanol;hexane;toluene (CID 172679434) is acetonitrile;ethanol;hexane;toluene.
What is the SMILES notation for acetonitrile;ethanol;hexane;toluene?
The canonical SMILES for acetonitrile;ethanol;hexane;toluene is CC#N.CCCCCC.CCO.Cc1ccccc1.
What is the InChIKey of acetonitrile;ethanol;hexane;toluene?
The InChIKey is AETKNEZMSYPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H14.C2H3N.C2H6O/c1-7-5-3-2-4-6-7;1-3-5-6-4-2;2*1-2-3/h2-6H,1H3;3-6H2,1-2H3;1H3;3H,2H2,1H3.
What are the key properties of acetonitrile;ethanol;hexane;toluene?
acetonitrile;ethanol;hexane;toluene has a molecular weight of 265.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethanol;hexane;toluene is sourced from PubChem (CID 172679434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).