5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene

C16H16O — CID 175123032

IUPAC5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene
SMILESCOC1(C)C=CC(C#Cc2ccccc2)=CC1
InChIInChI=1S/C16H16O/c1-16(17-2)12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-7,10-12H,13H2,1-2H3
InChIKeyCEEGANPKIBRDDB-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.33
Rot. Bonds1

About 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene

5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene (PubChem CID 175123032) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene
PubChem CID175123032
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene
SMILESCOC1(C)C=CC(C#Cc2ccccc2)=CC1
InChIInChI=1S/C16H16O/c1-16(17-2)12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-7,10-12H,13H2,1-2H3
InChIKeyCEEGANPKIBRDDB-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 70575378
5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 67832072
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene
CID 123633460
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
azane;2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene;sulfane
CID 160807118
1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
CID 139058258
1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene
CID 57266728
1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol
CID 174521468
3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 177434144

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene (CID 175123032) is 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene is COC1(C)C=CC(C#Cc2ccccc2)=CC1.
What is the InChIKey of 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene?
The InChIKey is CEEGANPKIBRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-16(17-2)12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-7,10-12H,13H2,1-2H3.
What are the key properties of 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene?
5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene has a molecular weight of 224.30 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene is sourced from PubChem (CID 175123032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).