2,2,4-trimethylhexane

C9H20 — CID 28022

IUPAC2,2,4-trimethylhexane
SMILESCCC(C)CC(C)(C)C
InChIInChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
InChIKeyAFTPEBDOGXRMNQ-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.47
Rot. Bonds2

About 2,2,4-trimethylhexane

2,2,4-trimethylhexane (PubChem CID 28022) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 2,2,4-trimethylhexane.

Molecular Properties

Compound Name2,2,4-trimethylhexane
PubChem CID28022
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name2,2,4-trimethylhexane
SMILESCCC(C)CC(C)(C)C
InChIInChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
InChIKeyAFTPEBDOGXRMNQ-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylhexane?
The IUPAC name of 2,2,4-trimethylhexane (CID 28022) is 2,2,4-trimethylhexane.
What is the SMILES notation for 2,2,4-trimethylhexane?
The canonical SMILES for 2,2,4-trimethylhexane is CCC(C)CC(C)(C)C.
What is the InChIKey of 2,2,4-trimethylhexane?
The InChIKey is AFTPEBDOGXRMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 2,2,4-trimethylhexane?
2,2,4-trimethylhexane has a molecular weight of 128.26 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylhexane is sourced from PubChem (CID 28022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).