5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde

C16H16O — CID 102324634

IUPAC5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
SMILESCC1CCC(C#Cc2ccccc2)=C(C=O)C1
InChIInChI=1S/C16H16O/c1-13-7-9-15(16(11-13)12-17)10-8-14-5-3-2-4-6-14/h2-6,12-13H,7,9,11H2,1H3
InChIKeyHJCYTKBEXADJPQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.35
Rot. Bonds1

About 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde

5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde (PubChem CID 102324634) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
PubChem CID102324634
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
SMILESCC1CCC(C#Cc2ccccc2)=C(C=O)C1
InChIInChI=1S/C16H16O/c1-13-7-9-15(16(11-13)12-17)10-8-14-5-3-2-4-6-14/h2-6,12-13H,7,9,11H2,1H3
InChIKeyHJCYTKBEXADJPQ-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Phenylacetaldehyde
CID 998
Cyclamen aldehyde
CID 517827
alpha-Hexylcinnamaldehyde
CID 1550884
Benzenepropanal
CID 7707
2-Benzylideneheptanal
CID 1712058
2-Phenylpropanal
CID 7146
Amylcinnamaldehyde
CID 31209
alpha-Amylcinnamaldehyde, (E)-
CID 1623625
2-Methyl-3-(p-tolyl)propanal
CID 95594
Hexyl cinnamic aldehyde
CID 1715135
3-Phenylbutanal
CID 85979
3-Phenyl-4-pentenal
CID 61243

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
The IUPAC name of 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde (CID 102324634) is 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde is CC1CCC(C#Cc2ccccc2)=C(C=O)C1.
What is the InChIKey of 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
The InChIKey is HJCYTKBEXADJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-13-7-9-15(16(11-13)12-17)10-8-14-5-3-2-4-6-14/h2-6,12-13H,7,9,11H2,1H3.
What are the key properties of 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 102324634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).