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

C15H14O — CID 13205236

IUPAC2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(C#Cc2ccccc2)CCCC1
InChIInChI=1S/C15H14O/c16-12-15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9H2
InChIKeyJMLXGCGYTQWDIB-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.11
Rot. Bonds1

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

2-(2-phenylethynyl)cyclohexene-1-carbaldehyde (PubChem CID 13205236) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
PubChem CID13205236
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(C#Cc2ccccc2)CCCC1
InChIInChI=1S/C15H14O/c16-12-15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9H2
InChIKeyJMLXGCGYTQWDIB-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.11
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

5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
CID 102324634
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
trimethyl-[2-[2-[2-[2-[2-[2-(2-phenylethynyl)cyclopenten-1-yl]ethynyl]cyclopenten-1-yl]ethynyl]cyclopenten-1-yl]ethynyl]silane
CID 10972309
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
3-cyclopentylideneprop-1-ynylbenzene
CID 15395760
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
2-diphenylphosphorylcyclohexene-1-carbaldehyde
CID 16767563
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132302

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
The IUPAC name of 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde (CID 13205236) is 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde is O=CC1=C(C#Cc2ccccc2)CCCC1.
What is the InChIKey of 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
The InChIKey is JMLXGCGYTQWDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O/c16-12-15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9H2.
What are the key properties of 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde?
2-(2-phenylethynyl)cyclohexene-1-carbaldehyde has a molecular weight of 210.28 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 13205236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).