1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane

C16H28 — CID 59476458

IUPAC1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane
SMILESCC(C)(C)C#CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28/c1-15(2,3)12-11-13-7-9-14(10-8-13)16(4,5)6/h13-14H,7-10H2,1-6H3
InChIKeyOWALPCCTJVNIDL-UHFFFAOYSA-N
MW220.40 g/mol
LogP4.89
Rot. Bonds

About 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane

1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane (PubChem CID 59476458) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane
PubChem CID59476458
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane
SMILESCC(C)(C)C#CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28/c1-15(2,3)12-11-13-7-9-14(10-8-13)16(4,5)6/h13-14H,7-10H2,1-6H3
InChIKeyOWALPCCTJVNIDL-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 54.89
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

1,4-Di-tert-butylcyclohexane
CID 138351
1-Tert-butyl-4-ethynylcyclohexane
CID 10487233
1-tert-Butyl-4-methylcyclohexane
CID 232462
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
1-Methyl-4-(1,1,3,3-tetramethyl-butyl)-cyclohexane
CID 20475559
1-Methyl-4-(1,1-dimethylpentyl)cyclohexane
CID 21749178
4-Ethynyl-1,1-dimethylcyclohexane
CID 124253072
cis-1-(1,1-Dimethylethyl)-4-ethylcyclohexane
CID 15806499
cis-1-Isopropyl-4-t-butylcyclohexane
CID 15806500
1-Methyl-4-t-amylcyclo-hexane
CID 18711330
1-Ethyl-4-t-amylcyclohexane
CID 19097578
Tetramethylde-cyne
CID 22267109

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane?
The IUPAC name of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane (CID 59476458) is 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane?
The canonical SMILES for 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane is CC(C)(C)C#CC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane?
The InChIKey is OWALPCCTJVNIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-15(2,3)12-11-13-7-9-14(10-8-13)16(4,5)6/h13-14H,7-10H2,1-6H3.
What are the key properties of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane?
1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane has a molecular weight of 220.40 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane is sourced from PubChem (CID 59476458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).