2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one

C18H20O — CID 169489331

IUPAC2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one
SMILESCC(C)(C)c1ccc(C#CC2=CCCCC2=O)cc1
InChIInChI=1S/C18H20O/c1-18(2,3)16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19/h6,9-10,12-13H,4-5,7H2,1-3H3
InChIKeyHIZWWIKPKZAQAK-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.01
Rot. Bonds

About 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one

2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one (PubChem CID 169489331) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one
PubChem CID169489331
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one
SMILESCC(C)(C)c1ccc(C#CC2=CCCCC2=O)cc1
InChIInChI=1S/C18H20O/c1-18(2,3)16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19/h6,9-10,12-13H,4-5,7H2,1-3H3
InChIKeyHIZWWIKPKZAQAK-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
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-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one (CID 169489331) is 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one is CC(C)(C)c1ccc(C#CC2=CCCCC2=O)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one?
The InChIKey is HIZWWIKPKZAQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-18(2,3)16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19/h6,9-10,12-13H,4-5,7H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one?
2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one has a molecular weight of 252.36 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethynyl]cyclohex-2-en-1-one is sourced from PubChem (CID 169489331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).