1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane

C12H20 — CID 123934843

IUPAC1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane
SMILESC#CC(C)(C)C1CCCCC1C
InChIInChI=1S/C12H20/c1-5-12(3,4)11-9-7-6-8-10(11)2/h1,10-11H,6-9H2,2-4H3
InChIKeyMNEHRLYMFQUTTH-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.47
Rot. Bonds1

About 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane

1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane (PubChem CID 123934843) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane.

Molecular Properties

Compound Name1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane
PubChem CID123934843
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane
SMILESC#CC(C)(C)C1CCCCC1C
InChIInChI=1S/C12H20/c1-5-12(3,4)11-9-7-6-8-10(11)2/h1,10-11H,6-9H2,2-4H3
InChIKeyMNEHRLYMFQUTTH-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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

1,1,2-Trimethylcyclohexane
CID 35363
1-Tert-butyl-4-ethynylcyclohexane
CID 10487233
(But-3-yn-2-yl)cyclohexane
CID 54488815
1,1-Dimethyl-2-propylcyclohexane
CID 549978
1-Ethyl-1-ethynylcyclohexane
CID 21360967
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
3-Ethynyl-1,1-dimethylcyclohexane
CID 137702141
2-Ethyl-1,1-dimethylcyclohexane
CID 19090156
(1R,2S)-1,2-Di-tert-butylcyclohexane
CID 59711734
Cyclohexane, diethylmethyl-
CID 186252
1-Ethyl-1,2-dimethylcyclohexane
CID 21753382
4-Ethynyl-1,1-dimethylcyclohexane
CID 124253072

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane?
The IUPAC name of 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane (CID 123934843) is 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane.
What is the SMILES notation for 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane?
The canonical SMILES for 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane is C#CC(C)(C)C1CCCCC1C.
What is the InChIKey of 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane?
The InChIKey is MNEHRLYMFQUTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-5-12(3,4)11-9-7-6-8-10(11)2/h1,10-11H,6-9H2,2-4H3.
What are the key properties of 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane?
1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane has a molecular weight of 164.29 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylbut-3-yn-2-yl)cyclohexane is sourced from PubChem (CID 123934843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).