2-cyclohex-2-yn-1-ylphenol

C12H12O — CID 139795382

IUPAC2-cyclohex-2-yn-1-ylphenol
SMILESOc1ccccc1C1C#CCCC1
InChIInChI=1S/C12H12O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-2,6H2
InChIKeyQVUWFPBLAJOZFI-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.66
Rot. Bonds1

About 2-cyclohex-2-yn-1-ylphenol

2-cyclohex-2-yn-1-ylphenol (PubChem CID 139795382) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-cyclohex-2-yn-1-ylphenol.

Molecular Properties

Compound Name2-cyclohex-2-yn-1-ylphenol
PubChem CID139795382
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name2-cyclohex-2-yn-1-ylphenol
SMILESOc1ccccc1C1C#CCCC1
InChIInChI=1S/C12H12O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-2,6H2
InChIKeyQVUWFPBLAJOZFI-UHFFFAOYSA-N
XLogP2.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.66
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 2-cyclohex-2-yn-1-ylphenol?
The IUPAC name of 2-cyclohex-2-yn-1-ylphenol (CID 139795382) is 2-cyclohex-2-yn-1-ylphenol.
What is the SMILES notation for 2-cyclohex-2-yn-1-ylphenol?
The canonical SMILES for 2-cyclohex-2-yn-1-ylphenol is Oc1ccccc1C1C#CCCC1.
What is the InChIKey of 2-cyclohex-2-yn-1-ylphenol?
The InChIKey is QVUWFPBLAJOZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-2,6H2.
What are the key properties of 2-cyclohex-2-yn-1-ylphenol?
2-cyclohex-2-yn-1-ylphenol has a molecular weight of 172.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-yn-1-ylphenol is sourced from PubChem (CID 139795382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).