1-(4-ethynylcyclohexyl)ethane-1,1-diol

C10H16O2 — CID 174392654

IUPAC1-(4-ethynylcyclohexyl)ethane-1,1-diol
SMILESC#CC1CCC(C(C)(O)O)CC1
InChIInChI=1S/C10H16O2/c1-3-8-4-6-9(7-5-8)10(2,11)12/h1,8-9,11-12H,4-7H2,2H3
InChIKeyXSADBQDITAQVEJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.13
Rot. Bonds1

About 1-(4-ethynylcyclohexyl)ethane-1,1-diol

1-(4-ethynylcyclohexyl)ethane-1,1-diol (PubChem CID 174392654) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(4-ethynylcyclohexyl)ethane-1,1-diol.

Molecular Properties

Compound Name1-(4-ethynylcyclohexyl)ethane-1,1-diol
PubChem CID174392654
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(4-ethynylcyclohexyl)ethane-1,1-diol
SMILESC#CC1CCC(C(C)(O)O)CC1
InChIInChI=1S/C10H16O2/c1-3-8-4-6-9(7-5-8)10(2,11)12/h1,8-9,11-12H,4-7H2,2H3
InChIKeyXSADBQDITAQVEJ-UHFFFAOYSA-N
XLogP1.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylcyclohexyl)ethane-1,1-diol?
The IUPAC name of 1-(4-ethynylcyclohexyl)ethane-1,1-diol (CID 174392654) is 1-(4-ethynylcyclohexyl)ethane-1,1-diol.
What is the SMILES notation for 1-(4-ethynylcyclohexyl)ethane-1,1-diol?
The canonical SMILES for 1-(4-ethynylcyclohexyl)ethane-1,1-diol is C#CC1CCC(C(C)(O)O)CC1.
What is the InChIKey of 1-(4-ethynylcyclohexyl)ethane-1,1-diol?
The InChIKey is XSADBQDITAQVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-8-4-6-9(7-5-8)10(2,11)12/h1,8-9,11-12H,4-7H2,2H3.
What are the key properties of 1-(4-ethynylcyclohexyl)ethane-1,1-diol?
1-(4-ethynylcyclohexyl)ethane-1,1-diol has a molecular weight of 168.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylcyclohexyl)ethane-1,1-diol is sourced from PubChem (CID 174392654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).