2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane

C13H26 — CID 163963914

IUPAC2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane
SMILESCC[C@H](C)C1C(C)CCCC1(C)C
InChIInChI=1S/C13H26/c1-6-10(2)12-11(3)8-7-9-13(12,4)5/h10-12H,6-9H2,1-5H3/t10-,11?,12?/m0/s1
InChIKeySJYQAQVKULZJPQ-UNXYVOJBSA-N
MW182.35 g/mol
LogP4.49
Rot. Bonds2

About 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane

2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane (PubChem CID 163963914) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane
PubChem CID163963914
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane
SMILESCC[C@H](C)C1C(C)CCCC1(C)C
InChIInChI=1S/C13H26/c1-6-10(2)12-11(3)8-7-9-13(12,4)5/h10-12H,6-9H2,1-5H3/t10-,11?,12?/m0/s1
InChIKeySJYQAQVKULZJPQ-UNXYVOJBSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-butan-2-yl-1,3-dimethylcyclohexane
CID 123219049
1-(2,2,6-trimethylcyclohexyl)hexane-1,3-diol
CID 57000384
(Z)-1-(2,2,6-trimethylcyclohexyl)but-2-en-1-ol
CID 70601692
2-butan-2-yl-1,3-dimethylcyclopentane
CID 90760041
2-(3,7-dimethylnonyl)-1,1,3-trimethylcyclohexane
CID 71374334
4-butan-2-yl-1,1,3-trimethylcyclohexane
CID 142412996
but-1-ene;1,1,2,3-tetramethylcyclohexane
CID 142112432
(1R)-2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanol
CID 71116930
(1R)-2-(3-fluorophenyl)-1-[(6S)-2,2,6-trimethylcyclohexyl]ethanol
CID 71582376
(4-fluorophenyl)-[(1S,6S)-2,2,6-trimethylcyclohexyl]methanol
CID 71117110
5-butan-2-yl-1-(2,2-dimethylcyclopentyl)-2-methylpiperazine
CID 79878573
1,1-dimethyl-2-propan-2-ylcyclopentane
CID 23384810

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane?
The IUPAC name of 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane (CID 163963914) is 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane?
The canonical SMILES for 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane is CC[C@H](C)C1C(C)CCCC1(C)C.
What is the InChIKey of 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane?
The InChIKey is SJYQAQVKULZJPQ-UNXYVOJBSA-N. The full InChI is InChI=1S/C13H26/c1-6-10(2)12-11(3)8-7-9-13(12,4)5/h10-12H,6-9H2,1-5H3/t10-,11?,12?/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane?
2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane has a molecular weight of 182.35 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 2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 163963914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).