4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol

C21H26O — CID 11666488

IUPAC4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26O/c1-20(2,22)8-7-15-3-5-19(6-4-15)21-12-16-9-17(13-21)11-18(10-16)14-21/h3-6,16-18,22H,9-14H2,1-2H3
InChIKeyGCTRLFDHBMFUBH-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.28
Rot. Bonds1

About 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol

4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 11666488) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol
PubChem CID11666488
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26O/c1-20(2,22)8-7-15-3-5-19(6-4-15)21-12-16-9-17(13-21)11-18(10-16)14-21/h3-6,16-18,22H,9-14H2,1-2H3
InChIKeyGCTRLFDHBMFUBH-UHFFFAOYSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.28
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-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
CID 170924975
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol
CID 3155923
4-(1-adamantyl)-2-aminophenol
CID 66922251
1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane
CID 137408787
4-(1-adamantyl)benzenesulfonic acid
CID 58030638
1-(4-phenylsulfanylphenyl)adamantane
CID 118102997
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
CID 168808380
CID 100937762
CID 100937762
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
CID 141072177

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol (CID 11666488) is 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is GCTRLFDHBMFUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-20(2,22)8-7-15-3-5-19(6-4-15)21-12-16-9-17(13-21)11-18(10-16)14-21/h3-6,16-18,22H,9-14H2,1-2H3.
What are the key properties of 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol?
4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 294.44 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 11666488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).