2,3,3-trimethylhexane

C9H20 — CID 28023

IUPAC2,3,3-trimethylhexane
SMILESCCCC(C)(C)C(C)C
InChIInChI=1S/C9H20/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3
InChIKeyDJYSEQMMCZAKGT-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.47
Rot. Bonds3

About 2,3,3-trimethylhexane

2,3,3-trimethylhexane (PubChem CID 28023) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 2,3,3-trimethylhexane.

Molecular Properties

Compound Name2,3,3-trimethylhexane
PubChem CID28023
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name2,3,3-trimethylhexane
SMILESCCCC(C)(C)C(C)C
InChIInChI=1S/C9H20/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3
InChIKeyDJYSEQMMCZAKGT-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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 2,3,3-trimethylhexane?
The IUPAC name of 2,3,3-trimethylhexane (CID 28023) is 2,3,3-trimethylhexane.
What is the SMILES notation for 2,3,3-trimethylhexane?
The canonical SMILES for 2,3,3-trimethylhexane is CCCC(C)(C)C(C)C.
What is the InChIKey of 2,3,3-trimethylhexane?
The InChIKey is DJYSEQMMCZAKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3.
What are the key properties of 2,3,3-trimethylhexane?
2,3,3-trimethylhexane has a molecular weight of 128.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylhexane is sourced from PubChem (CID 28023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).