1-ethynyl-4-propan-2-ylcyclohexane

C11H18 — CID 121207030

IUPAC1-ethynyl-4-propan-2-ylcyclohexane
SMILESC#CC1CCC(C(C)C)CC1
InChIInChI=1S/C11H18/c1-4-10-5-7-11(8-6-10)9(2)3/h1,9-11H,5-8H2,2-3H3
InChIKeyOKRJUYHCWDYCBM-UHFFFAOYSA-N
MW150.27 g/mol
LogP3.08
Rot. Bonds1

About 1-ethynyl-4-propan-2-ylcyclohexane

1-ethynyl-4-propan-2-ylcyclohexane (PubChem CID 121207030) has the molecular formula C11H18 and a molecular weight of 150.27 g/mol. Its IUPAC name is 1-ethynyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-ethynyl-4-propan-2-ylcyclohexane
PubChem CID121207030
Molecular FormulaC11H18
Molecular Weight150.27 g/mol
Exact Mass150.14
IUPAC Name1-ethynyl-4-propan-2-ylcyclohexane
SMILESC#CC1CCC(C(C)C)CC1
InChIInChI=1S/C11H18/c1-4-10-5-7-11(8-6-10)9(2)3/h1,9-11H,5-8H2,2-3H3
InChIKeyOKRJUYHCWDYCBM-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-propan-2-ylcyclohexane?
The IUPAC name of 1-ethynyl-4-propan-2-ylcyclohexane (CID 121207030) is 1-ethynyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-ethynyl-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-ethynyl-4-propan-2-ylcyclohexane is C#CC1CCC(C(C)C)CC1.
What is the InChIKey of 1-ethynyl-4-propan-2-ylcyclohexane?
The InChIKey is OKRJUYHCWDYCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-4-10-5-7-11(8-6-10)9(2)3/h1,9-11H,5-8H2,2-3H3.
What are the key properties of 1-ethynyl-4-propan-2-ylcyclohexane?
1-ethynyl-4-propan-2-ylcyclohexane has a molecular weight of 150.27 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 121207030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).