1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol

C16H16O — CID 174521468

IUPAC1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol
SMILESCC1=C(C#Cc2ccccc2)C=CC(C)(O)C1
InChIInChI=1S/C16H16O/c1-13-12-16(2,17)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-7,10-11,17H,12H2,1-2H3
InChIKeyWCTRENGCWREPHZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.07
Rot. Bonds

About 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol

1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol (PubChem CID 174521468) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol
PubChem CID174521468
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol
SMILESCC1=C(C#Cc2ccccc2)C=CC(C)(O)C1
InChIInChI=1S/C16H16O/c1-13-12-16(2,17)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-7,10-11,17H,12H2,1-2H3
InChIKeyWCTRENGCWREPHZ-UHFFFAOYSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
trimethyl-[2-[2-(2-phenylethynyl)cyclobuta-1,3-dien-1-yl]ethynyl]silane
CID 11079621
2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol
CID 11068457
5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 86039461
5-methoxy-5-methyl-2-(2-phenylethynyl)cyclohexa-1,3-diene
CID 175123032

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol (CID 174521468) is 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol is CC1=C(C#Cc2ccccc2)C=CC(C)(O)C1.
What is the InChIKey of 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is WCTRENGCWREPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-13-12-16(2,17)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-7,10-11,17H,12H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol?
1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 224.30 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174521468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).