hexane;2-propan-2-yloxypropane;toluene

C19H36O — CID 174447414

IUPAChexane;2-propan-2-yloxypropane;toluene
SMILESCC(C)OC(C)C.CCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14O.C6H14/c1-7-5-3-2-4-6-7;1-5(2)7-6(3)4;1-3-5-6-4-2/h2-6H,1H3;5-6H,1-4H3;3-6H2,1-2H3
InChIKeyNEMGYFVFZJBEJM-UHFFFAOYSA-N
MW280.50 g/mol
LogP6.40
Rot. Bonds5

About hexane;2-propan-2-yloxypropane;toluene

hexane;2-propan-2-yloxypropane;toluene (PubChem CID 174447414) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is hexane;2-propan-2-yloxypropane;toluene.

Molecular Properties

Compound Namehexane;2-propan-2-yloxypropane;toluene
PubChem CID174447414
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Namehexane;2-propan-2-yloxypropane;toluene
SMILESCC(C)OC(C)C.CCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14O.C6H14/c1-7-5-3-2-4-6-7;1-5(2)7-6(3)4;1-3-5-6-4-2/h2-6H,1H3;5-6H,1-4H3;3-6H2,1-2H3
InChIKeyNEMGYFVFZJBEJM-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexane;2-propan-2-yloxypropane;toluene?
The IUPAC name of hexane;2-propan-2-yloxypropane;toluene (CID 174447414) is hexane;2-propan-2-yloxypropane;toluene.
What is the SMILES notation for hexane;2-propan-2-yloxypropane;toluene?
The canonical SMILES for hexane;2-propan-2-yloxypropane;toluene is CC(C)OC(C)C.CCCCCC.Cc1ccccc1.
What is the InChIKey of hexane;2-propan-2-yloxypropane;toluene?
The InChIKey is NEMGYFVFZJBEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H14O.C6H14/c1-7-5-3-2-4-6-7;1-5(2)7-6(3)4;1-3-5-6-4-2/h2-6H,1H3;5-6H,1-4H3;3-6H2,1-2H3.
What are the key properties of hexane;2-propan-2-yloxypropane;toluene?
hexane;2-propan-2-yloxypropane;toluene has a molecular weight of 280.50 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;2-propan-2-yloxypropane;toluene is sourced from PubChem (CID 174447414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).