3-tert-butyl-1-ethynylcyclohexan-1-ol

C12H20O — CID 21093387

IUPAC3-tert-butyl-1-ethynylcyclohexan-1-ol
SMILESC#CC1(O)CCCC(C(C)(C)C)C1
InChIInChI=1S/C12H20O/c1-5-12(13)8-6-7-10(9-12)11(2,3)4/h1,10,13H,6-9H2,2-4H3
InChIKeyIYTOEVMGMNJZEV-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.59
Rot. Bonds

About 3-tert-butyl-1-ethynylcyclohexan-1-ol

3-tert-butyl-1-ethynylcyclohexan-1-ol (PubChem CID 21093387) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-tert-butyl-1-ethynylcyclohexan-1-ol.

Molecular Properties

Compound Name3-tert-butyl-1-ethynylcyclohexan-1-ol
PubChem CID21093387
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-tert-butyl-1-ethynylcyclohexan-1-ol
SMILESC#CC1(O)CCCC(C(C)(C)C)C1
InChIInChI=1S/C12H20O/c1-5-12(13)8-6-7-10(9-12)11(2,3)4/h1,10,13H,6-9H2,2-4H3
InChIKeyIYTOEVMGMNJZEV-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-tert-butyl-1-ethynylcyclohexan-1-ol?
The IUPAC name of 3-tert-butyl-1-ethynylcyclohexan-1-ol (CID 21093387) is 3-tert-butyl-1-ethynylcyclohexan-1-ol.
What is the SMILES notation for 3-tert-butyl-1-ethynylcyclohexan-1-ol?
The canonical SMILES for 3-tert-butyl-1-ethynylcyclohexan-1-ol is C#CC1(O)CCCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-ethynylcyclohexan-1-ol?
The InChIKey is IYTOEVMGMNJZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-12(13)8-6-7-10(9-12)11(2,3)4/h1,10,13H,6-9H2,2-4H3.
What are the key properties of 3-tert-butyl-1-ethynylcyclohexan-1-ol?
3-tert-butyl-1-ethynylcyclohexan-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-ethynylcyclohexan-1-ol is sourced from PubChem (CID 21093387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).