trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane

C12H20 — CID 10511227

IUPACtrans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane
SMILESC#C[C@H]1CCC[C@H](C(C)(C)C)C1
InChIInChI=1S/C12H20/c1-5-10-7-6-8-11(9-10)12(2,3)4/h1,10-11H,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyLSMNMOHXLXUYLJ-QWRGUYRKSA-N
MW164.29 g/mol
LogP3.47
Rot. Bonds

About trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane

trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane (PubChem CID 10511227) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane.

Molecular Properties

Compound Nametrans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane
PubChem CID10511227
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Nametrans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane
SMILESC#C[C@H]1CCC[C@H](C(C)(C)C)C1
InChIInChI=1S/C12H20/c1-5-10-7-6-8-11(9-10)12(2,3)4/h1,10-11H,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyLSMNMOHXLXUYLJ-QWRGUYRKSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Tert-butyl-4-ethynylcyclohexane
CID 10487233
(But-3-yn-2-yl)cyclohexane
CID 54488815
1-Ethyl-1-ethynylcyclohexane
CID 21360967
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
3-Ethynyl-1,1-dimethylcyclohexane
CID 137702141
1,3-Di-tert-butyl-5-methylcyclohexane
CID 163978
Di-1,3-tert-butylcyclohexane
CID 17769407
Cyclohexane, 1-(1,1-dimethylethyl)-3-methyl-
CID 20397491
1-Isopropyl-1,3,3,5,5-pentamethyl-cyclohexane
CID 59769394
4-Ethynyl-1,1-dimethylcyclohexane
CID 124253072
1,1-Dimethyl-3-(prop-2-yn-1-yl)cyclohexane
CID 165606106
Tetramethylde-cyne
CID 22267109

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane?
The IUPAC name of trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane (CID 10511227) is trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane.
What is the SMILES notation for trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane?
The canonical SMILES for trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane is C#C[C@H]1CCC[C@H](C(C)(C)C)C1.
What is the InChIKey of trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane?
The InChIKey is LSMNMOHXLXUYLJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20/c1-5-10-7-6-8-11(9-10)12(2,3)4/h1,10-11H,6-9H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane?
trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane has a molecular weight of 164.29 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane is sourced from PubChem (CID 10511227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).