2,2,3-trimethylhexane

C9H20 — CID 28021

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

About 2,2,3-trimethylhexane

2,2,3-trimethylhexane (PubChem CID 28021) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 2,2,3-trimethylhexane.

Molecular Properties

Compound Name2,2,3-trimethylhexane
PubChem CID28021
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name2,2,3-trimethylhexane
SMILESCCCC(C)C(C)(C)C
InChIInChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3
InChIKeyCBVFSZDQEHBJEQ-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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Related Compounds

2,2,4-Trimethylpentane
CID 10907
2,2-Dimethylhexane
CID 11551
2,4-Dimethylhexane
CID 11511
3,4-Dimethylheptane
CID 13534
3,3-Dimethylhexane
CID 11233
2,3,4-Trimethylpentane
CID 11269
2,3-Dimethylhexane
CID 11447
2,3,3-Trimethylpentane
CID 11215
3,4-Dimethylhexane
CID 11412
3-Ethyl-2-methylpentane
CID 11863
2,3,4-Trimethylhexane
CID 13533
2,2,4-Trimethylheptane
CID 26839

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylhexane?
The IUPAC name of 2,2,3-trimethylhexane (CID 28021) is 2,2,3-trimethylhexane.
What is the SMILES notation for 2,2,3-trimethylhexane?
The canonical SMILES for 2,2,3-trimethylhexane is CCCC(C)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethylhexane?
The InChIKey is CBVFSZDQEHBJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 2,2,3-trimethylhexane?
2,2,3-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 2,2,3-trimethylhexane is sourced from PubChem (CID 28021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).