3-tert-butyl-2,2-dimethylhexane

C12H26 — CID 53428784

IUPAC3-tert-butyl-2,2-dimethylhexane
SMILESCCCC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H26/c1-8-9-10(11(2,3)4)12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyVZAYJUSYQVNGBC-UHFFFAOYSA-N
MW170.34 g/mol
LogP4.49
Rot. Bonds2

About 3-tert-butyl-2,2-dimethylhexane

3-tert-butyl-2,2-dimethylhexane (PubChem CID 53428784) has the molecular formula C12H26 and a molecular weight of 170.34 g/mol. Its IUPAC name is 3-tert-butyl-2,2-dimethylhexane.

Molecular Properties

Compound Name3-tert-butyl-2,2-dimethylhexane
PubChem CID53428784
Molecular FormulaC12H26
Molecular Weight170.34 g/mol
Exact Mass170.20
IUPAC Name3-tert-butyl-2,2-dimethylhexane
SMILESCCCC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H26/c1-8-9-10(11(2,3)4)12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyVZAYJUSYQVNGBC-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(3R)-2,2-dimethylhexan-3-ol
CID 7004855
5-tert-butyl-4,6-dimethylnonane
CID 91526510
4-tert-butyl-2-methoxy-2-methylheptane
CID 138550315
(3S)-N,2,2-trimethylhexan-3-amine
CID 155282870
3-tert-butyl-5-ethyl-2,2-dimethylnonane;ethane
CID 143303166
[(3R)-2,2-dimethylhexan-3-yl]hydrazine
CID 124537822
3-fluoro-2,2,4-trimethylheptane
CID 123271530
3-ethyl-2,2,4-trimethylheptane
CID 22354769
2,2,3,3,4,7-hexamethyl-5-propyloctane
CID 123420918
2-(2-tert-butylpentyl)propanedioic acid
CID 175225037
7-tert-butyl-4,5-dimethyl-8-propylundecane
CID 123567067
4,5,5-trimethyl-2-propylhexan-1-ol
CID 156689445

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2-dimethylhexane?
The IUPAC name of 3-tert-butyl-2,2-dimethylhexane (CID 53428784) is 3-tert-butyl-2,2-dimethylhexane.
What is the SMILES notation for 3-tert-butyl-2,2-dimethylhexane?
The canonical SMILES for 3-tert-butyl-2,2-dimethylhexane is CCCC(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2-dimethylhexane?
The InChIKey is VZAYJUSYQVNGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26/c1-8-9-10(11(2,3)4)12(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of 3-tert-butyl-2,2-dimethylhexane?
3-tert-butyl-2,2-dimethylhexane has a molecular weight of 170.34 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2-dimethylhexane is sourced from PubChem (CID 53428784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).