1-(2-methylidenecyclohexyl)but-2-yn-1-ol

C11H16O — CID 121221229

IUPAC1-(2-methylidenecyclohexyl)but-2-yn-1-ol
SMILESC=C1CCCCC1C(O)C#CC
InChIInChI=1S/C11H16O/c1-3-6-11(12)10-8-5-4-7-9(10)2/h10-12H,2,4-5,7-8H2,1H3
InChIKeyFEXPBMQSYHJSLE-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.12
Rot. Bonds1

About 1-(2-methylidenecyclohexyl)but-2-yn-1-ol

1-(2-methylidenecyclohexyl)but-2-yn-1-ol (PubChem CID 121221229) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(2-methylidenecyclohexyl)but-2-yn-1-ol.

Molecular Properties

Compound Name1-(2-methylidenecyclohexyl)but-2-yn-1-ol
PubChem CID121221229
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-(2-methylidenecyclohexyl)but-2-yn-1-ol
SMILESC=C1CCCCC1C(O)C#CC
InChIInChI=1S/C11H16O/c1-3-6-11(12)10-8-5-4-7-9(10)2/h10-12H,2,4-5,7-8H2,1H3
InChIKeyFEXPBMQSYHJSLE-UHFFFAOYSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenecyclohexyl)but-2-yn-1-ol?
The IUPAC name of 1-(2-methylidenecyclohexyl)but-2-yn-1-ol (CID 121221229) is 1-(2-methylidenecyclohexyl)but-2-yn-1-ol.
What is the SMILES notation for 1-(2-methylidenecyclohexyl)but-2-yn-1-ol?
The canonical SMILES for 1-(2-methylidenecyclohexyl)but-2-yn-1-ol is C=C1CCCCC1C(O)C#CC.
What is the InChIKey of 1-(2-methylidenecyclohexyl)but-2-yn-1-ol?
The InChIKey is FEXPBMQSYHJSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-3-6-11(12)10-8-5-4-7-9(10)2/h10-12H,2,4-5,7-8H2,1H3.
What are the key properties of 1-(2-methylidenecyclohexyl)but-2-yn-1-ol?
1-(2-methylidenecyclohexyl)but-2-yn-1-ol has a molecular weight of 164.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenecyclohexyl)but-2-yn-1-ol is sourced from PubChem (CID 121221229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).