1-ethynylcyclohexane-1,4-diol

C8H12O2 — CID 45079337

IUPAC1-ethynylcyclohexane-1,4-diol
SMILESC#CC1(O)CCC(O)CC1
InChIInChI=1S/C8H12O2/c1-2-8(10)5-3-7(9)4-6-8/h1,7,9-10H,3-6H2
InChIKeyIBUGAQLPTIOAQU-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.29
Rot. Bonds

About 1-ethynylcyclohexane-1,4-diol

1-ethynylcyclohexane-1,4-diol (PubChem CID 45079337) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-ethynylcyclohexane-1,4-diol.

Molecular Properties

Compound Name1-ethynylcyclohexane-1,4-diol
PubChem CID45079337
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-ethynylcyclohexane-1,4-diol
SMILESC#CC1(O)CCC(O)CC1
InChIInChI=1S/C8H12O2/c1-2-8(10)5-3-7(9)4-6-8/h1,7,9-10H,3-6H2
InChIKeyIBUGAQLPTIOAQU-UHFFFAOYSA-N
XLogP0.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.29
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-ethynylcyclohexane-1,4-diol?
The IUPAC name of 1-ethynylcyclohexane-1,4-diol (CID 45079337) is 1-ethynylcyclohexane-1,4-diol.
What is the SMILES notation for 1-ethynylcyclohexane-1,4-diol?
The canonical SMILES for 1-ethynylcyclohexane-1,4-diol is C#CC1(O)CCC(O)CC1.
What is the InChIKey of 1-ethynylcyclohexane-1,4-diol?
The InChIKey is IBUGAQLPTIOAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-8(10)5-3-7(9)4-6-8/h1,7,9-10H,3-6H2.
What are the key properties of 1-ethynylcyclohexane-1,4-diol?
1-ethynylcyclohexane-1,4-diol has a molecular weight of 140.18 g/mol, XLogP of 0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylcyclohexane-1,4-diol is sourced from PubChem (CID 45079337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).