1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol

C16H22O2 — CID 18364505

IUPAC1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol
SMILESC#CC1(O)CCC(C2CCC(O)(C#C)CC2)CC1
InChIInChI=1S/C16H22O2/c1-3-15(17)9-5-13(6-10-15)14-7-11-16(18,4-2)12-8-14/h1-2,13-14,17-18H,5-12H2
InChIKeyXANQDDBRFBSVQG-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.10
Rot. Bonds1

About 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol

1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol (PubChem CID 18364505) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol
PubChem CID18364505
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol
SMILESC#CC1(O)CCC(C2CCC(O)(C#C)CC2)CC1
InChIInChI=1S/C16H22O2/c1-3-15(17)9-5-13(6-10-15)14-7-11-16(18,4-2)12-8-14/h1-2,13-14,17-18H,5-12H2
InChIKeyXANQDDBRFBSVQG-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol?
The IUPAC name of 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol (CID 18364505) is 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol.
What is the SMILES notation for 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol?
The canonical SMILES for 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol is C#CC1(O)CCC(C2CCC(O)(C#C)CC2)CC1.
What is the InChIKey of 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol?
The InChIKey is XANQDDBRFBSVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-15(17)9-5-13(6-10-15)14-7-11-16(18,4-2)12-8-14/h1-2,13-14,17-18H,5-12H2.
What are the key properties of 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol?
1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol has a molecular weight of 246.35 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4-ethynyl-4-hydroxycyclohexyl)cyclohexan-1-ol is sourced from PubChem (CID 18364505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).