1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane

C31H62 — CID 144698144

IUPAC1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane
SMILESCCC(C)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C1CC(C(C)(C)C)CC(C(C)(C)C)C1
InChIInChI=1S/C31H62/c1-17-22(2)30(13,14)28(9,10)21-29(11,12)31(15,16)25-19-23(26(3,4)5)18-24(20-25)27(6,7)8/h22-25H,17-21H2,1-16H3
InChIKeyVAXRDJSCRUXJLI-UHFFFAOYSA-N
MW434.84 g/mol
LogP10.65
Rot. Bonds7

About 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane

1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane (PubChem CID 144698144) has the molecular formula C31H62 and a molecular weight of 434.84 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane.

Molecular Properties

Compound Name1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane
PubChem CID144698144
Molecular FormulaC31H62
Molecular Weight434.84 g/mol
Exact Mass434.49
IUPAC Name1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane
SMILESCCC(C)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C1CC(C(C)(C)C)CC(C(C)(C)C)C1
InChIInChI=1S/C31H62/c1-17-22(2)30(13,14)28(9,10)21-29(11,12)31(15,16)25-19-23(26(3,4)5)18-24(20-25)27(6,7)8/h22-25H,17-21H2,1-16H3
InChIKeyVAXRDJSCRUXJLI-UHFFFAOYSA-N
XLogP10.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane
CID 144698129
1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane
CID 144698140
1,3-ditert-butyl-5-ethylcyclohexane
CID 123167626
1-butan-2-yl-3-tert-butyl-1-ethylcyclobutane
CID 91315864
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
(3,3-diethyl-2,4-dimethylhexan-2-yl)cyclopentane
CID 163612675
2-cyclobutyl-N,3-dimethylpentan-2-amine
CID 155373866
1-tert-butyl-3-[(3-tert-butylcyclobutyl)methyl]cyclobutane
CID 59391818
1,3-ditert-butylcyclopentane;ethane
CID 161179598
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
N,N,3,4,4,5-hexamethylheptan-3-amine
CID 143946906
3,4-diethyl-4,5-dimethylheptane
CID 57491367

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane?
The IUPAC name of 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane (CID 144698144) is 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane.
What is the SMILES notation for 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane?
The canonical SMILES for 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane is CCC(C)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C1CC(C(C)(C)C)CC(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane?
The InChIKey is VAXRDJSCRUXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62/c1-17-22(2)30(13,14)28(9,10)21-29(11,12)31(15,16)25-19-23(26(3,4)5)18-24(20-25)27(6,7)8/h22-25H,17-21H2,1-16H3.
What are the key properties of 1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane?
1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane has a molecular weight of 434.84 g/mol, XLogP of 10.65, 7 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-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane is sourced from PubChem (CID 144698144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).