4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol

C18H30O2 — CID 15695905

IUPAC4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)(C#CC2(O)CCCCC2)CC1
InChIInChI=1S/C18H30O2/c1-16(2,3)15-7-11-18(20,12-8-15)14-13-17(19)9-5-4-6-10-17/h15,19-20H,4-12H2,1-3H3
InChIKeyBKRBCTYZPMABEY-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.65
Rot. Bonds

About 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol

4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol (PubChem CID 15695905) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
PubChem CID15695905
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)(C#CC2(O)CCCCC2)CC1
InChIInChI=1S/C18H30O2/c1-16(2,3)15-7-11-18(20,12-8-15)14-13-17(19)9-5-4-6-10-17/h15,19-20H,4-12H2,1-3H3
InChIKeyBKRBCTYZPMABEY-UHFFFAOYSA-N
XLogP3.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-Dimethylethyl)-1-ethynylcyclohexanol
CID 94841
4-tert-Butyl-1-methylcyclohexan-1-ol
CID 244766
Cyclohexanol, 1-butyl-4-(1,1-dimethylethyl)-
CID 593228
4-(1,1-Dimethylethyl)-1-ethylcyclohexanol
CID 12709682
1-Ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol
CID 89060737
4-Tert-butyl-1-propylcyclohexan-1-ol
CID 12594034
4-Tert-butyl-1-dec-1-ynylcyclohexan-1-ol
CID 135061615
trans-4-tert-Butyl-1-methylcyclohexanol hemihydrate
CID 139072150
4-Propan-2-ylbicyclo[2.2.2]octan-1-ol
CID 12560157
4-Tert-butyl-1-propan-2-ylcyclohexan-1-ol
CID 13544136
4-Ethynyl-4'-propylbicyclohexyl-4-ol
CID 18364504
4,4'-Diethynylbicyclohexyl-4,4'-diol
CID 18364505

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol (CID 15695905) is 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol is CC(C)(C)C1CCC(O)(C#CC2(O)CCCCC2)CC1.
What is the InChIKey of 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol?
The InChIKey is BKRBCTYZPMABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-16(2,3)15-7-11-18(20,12-8-15)14-13-17(19)9-5-4-6-10-17/h15,19-20H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol?
4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol has a molecular weight of 278.44 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 15695905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).