2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol

C18H18O — CID 11680385

IUPAC2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
SMILESCc1ccc(CC(C)(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C18H18O/c1-15-8-10-17(11-9-15)14-18(2,19)13-12-16-6-4-3-5-7-16/h3-11,19H,14H2,1-2H3
InChIKeyJCLLHGSKGKBQAX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.34
Rot. Bonds2

About 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol

2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol (PubChem CID 11680385) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
PubChem CID11680385
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
SMILESCc1ccc(CC(C)(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C18H18O/c1-15-8-10-17(11-9-15)14-18(2,19)13-12-16-6-4-3-5-7-16/h3-11,19H,14H2,1-2H3
InChIKeyJCLLHGSKGKBQAX-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.34
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

(3-benzyl-3-methylpenta-1,4-diynyl)benzene
CID 173077955
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol
CID 143974498
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
CID 176908101
1-(2,2-dimethyl-3-methylidene-5-phenylpent-4-ynyl)-4-phenylbenzene
CID 178069249
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
3-methyl-1-(4-phenylphenyl)non-1-yn-3-ol
CID 146002729
2-(2-phenylethynyl)propane-1,2,3-triol
CID 166174399
2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one
CID 57409292
(2R)-2-(2-bromophenyl)-4-phenylbut-3-yn-2-ol
CID 11289604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol (CID 11680385) is 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol is Cc1ccc(CC(C)(O)C#Cc2ccccc2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol?
The InChIKey is JCLLHGSKGKBQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O/c1-15-8-10-17(11-9-15)14-18(2,19)13-12-16-6-4-3-5-7-16/h3-11,19H,14H2,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol?
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol has a molecular weight of 250.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 11680385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).