1,3-ditert-butyl-5-ethylcyclohexane

C16H32 — CID 123167626

IUPAC1,3-ditert-butyl-5-ethylcyclohexane
SMILESCCC1CC(C(C)(C)C)CC(C(C)(C)C)C1
InChIInChI=1S/C16H32/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h12-14H,8-11H2,1-7H3
InChIKeySDDFNERDYBVDPE-UHFFFAOYSA-N
MW224.43 g/mol
LogP5.52
Rot. Bonds1

About 1,3-ditert-butyl-5-ethylcyclohexane

1,3-ditert-butyl-5-ethylcyclohexane (PubChem CID 123167626) has the molecular formula C16H32 and a molecular weight of 224.43 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-ethylcyclohexane.

Molecular Properties

Compound Name1,3-ditert-butyl-5-ethylcyclohexane
PubChem CID123167626
Molecular FormulaC16H32
Molecular Weight224.43 g/mol
Exact Mass224.25
IUPAC Name1,3-ditert-butyl-5-ethylcyclohexane
SMILESCCC1CC(C(C)(C)C)CC(C(C)(C)C)C1
InChIInChI=1S/C16H32/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h12-14H,8-11H2,1-7H3
InChIKeySDDFNERDYBVDPE-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-tert-butyl-5-ethylcyclohexan-1-amine
CID 154652337
1-tert-butyl-3-[(3-tert-butylcyclobutyl)methyl]cyclobutane
CID 59391818
bis(1-tert-butyl-3-ethylcyclopentane);carbanide;iron(2+)
CID 162292801
1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane
CID 144698140
1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane
CID 158831888
N-[(3-tert-butylcyclobutyl)methyl]propan-1-amine
CID 65014740
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
1,3-diethylcyclobutane;methane;propane
CID 161327157
1-ethyl-3-(2-methylbutan-2-yl)cyclopentane
CID 123901390
1-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutane
CID 90210270
3-ethylbicyclo[3.1.1]heptane
CID 59715790
(2S)-4-ethyl-1,2-dimethylcyclopentane
CID 149056409

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-ethylcyclohexane?
The IUPAC name of 1,3-ditert-butyl-5-ethylcyclohexane (CID 123167626) is 1,3-ditert-butyl-5-ethylcyclohexane.
What is the SMILES notation for 1,3-ditert-butyl-5-ethylcyclohexane?
The canonical SMILES for 1,3-ditert-butyl-5-ethylcyclohexane is CCC1CC(C(C)(C)C)CC(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-5-ethylcyclohexane?
The InChIKey is SDDFNERDYBVDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h12-14H,8-11H2,1-7H3.
What are the key properties of 1,3-ditert-butyl-5-ethylcyclohexane?
1,3-ditert-butyl-5-ethylcyclohexane has a molecular weight of 224.43 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-ethylcyclohexane is sourced from PubChem (CID 123167626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).