toluene;2,2,4-trimethyl-3-methylidenehexane

C17H28 — CID 143153618

IUPACtoluene;2,2,4-trimethyl-3-methylidenehexane
SMILESC=C(C(C)CC)C(C)(C)C.Cc1ccccc1
InChIInChI=1S/C10H20.C7H8/c1-7-8(2)9(3)10(4,5)6;1-7-5-3-2-4-6-7/h8H,3,7H2,1-2,4-6H3;2-6H,1H3
InChIKeyGGAUKAYFNNQITJ-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.63
Rot. Bonds2

About toluene;2,2,4-trimethyl-3-methylidenehexane

toluene;2,2,4-trimethyl-3-methylidenehexane (PubChem CID 143153618) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is toluene;2,2,4-trimethyl-3-methylidenehexane.

Molecular Properties

Compound Nametoluene;2,2,4-trimethyl-3-methylidenehexane
PubChem CID143153618
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Nametoluene;2,2,4-trimethyl-3-methylidenehexane
SMILESC=C(C(C)CC)C(C)(C)C.Cc1ccccc1
InChIInChI=1S/C10H20.C7H8/c1-7-8(2)9(3)10(4,5)6;1-7-5-3-2-4-6-7/h8H,3,7H2,1-2,4-6H3;2-6H,1H3
InChIKeyGGAUKAYFNNQITJ-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of toluene;2,2,4-trimethyl-3-methylidenehexane?
The IUPAC name of toluene;2,2,4-trimethyl-3-methylidenehexane (CID 143153618) is toluene;2,2,4-trimethyl-3-methylidenehexane.
What is the SMILES notation for toluene;2,2,4-trimethyl-3-methylidenehexane?
The canonical SMILES for toluene;2,2,4-trimethyl-3-methylidenehexane is C=C(C(C)CC)C(C)(C)C.Cc1ccccc1.
What is the InChIKey of toluene;2,2,4-trimethyl-3-methylidenehexane?
The InChIKey is GGAUKAYFNNQITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C7H8/c1-7-8(2)9(3)10(4,5)6;1-7-5-3-2-4-6-7/h8H,3,7H2,1-2,4-6H3;2-6H,1H3.
What are the key properties of toluene;2,2,4-trimethyl-3-methylidenehexane?
toluene;2,2,4-trimethyl-3-methylidenehexane has a molecular weight of 232.41 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;2,2,4-trimethyl-3-methylidenehexane is sourced from PubChem (CID 143153618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).