2,3-bis(1-adamantyl)-4-ethylphenol

C28H38O — CID 87124510

IUPAC2,3-bis(1-adamantyl)-4-ethylphenol
SMILESCCc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38O/c1-2-23-3-4-24(29)26(28-14-20-8-21(15-28)10-22(9-20)16-28)25(23)27-11-17-5-18(12-27)7-19(6-17)13-27/h3-4,17-22,29H,2,5-16H2,1H3
InChIKeyBUCILOOIRRFMJL-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.89
Rot. Bonds3

About 2,3-bis(1-adamantyl)-4-ethylphenol

2,3-bis(1-adamantyl)-4-ethylphenol (PubChem CID 87124510) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is 2,3-bis(1-adamantyl)-4-ethylphenol.

Molecular Properties

Compound Name2,3-bis(1-adamantyl)-4-ethylphenol
PubChem CID87124510
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name2,3-bis(1-adamantyl)-4-ethylphenol
SMILESCCc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38O/c1-2-23-3-4-24(29)26(28-14-20-8-21(15-28)10-22(9-20)16-28)25(23)27-11-17-5-18(12-27)7-19(6-17)13-27/h3-4,17-22,29H,2,5-16H2,1H3
InChIKeyBUCILOOIRRFMJL-UHFFFAOYSA-N
XLogP6.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,3-bis(1-adamantyl)-4-ethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantyl)benzene-1,3-diol
CID 22754692
4-(1-adamantyl)benzene-1,2,3-triol
CID 59591581
8-ethylspiro[1,3-dihydroisochromene-4,1'-cyclopropane]-5-ol
CID 118028966
3-(1-adamantyl)-4-butylbenzoic acid
CID 14852537
4-ethyl-3-iodobenzene-1,2-diol
CID 118010885
2,6-bis(1-adamantyl)phenol
CID 14169592
3-cyclohexyl-4-ethylbenzene-1,2-diol
CID 154435911
2-(1-adamantyl)-3-hydroxybenzene-1,4-dicarboxamide
CID 141262153
2,4,5-tris(1-adamantyl)benzene-1,3-diol
CID 87124845
N-[[2-(1-adamantyl)phenyl]methyl]ethanamine;hydrochloride
CID 175237444
2,4,5-tris(1-adamantyl)-3,6-dimethylphenol
CID 87124806
2-[(1-adamantylamino)methyl]-4-methylphenol
CID 63323320

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-adamantyl)-4-ethylphenol?
The IUPAC name of 2,3-bis(1-adamantyl)-4-ethylphenol (CID 87124510) is 2,3-bis(1-adamantyl)-4-ethylphenol.
What is the SMILES notation for 2,3-bis(1-adamantyl)-4-ethylphenol?
The canonical SMILES for 2,3-bis(1-adamantyl)-4-ethylphenol is CCc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3-bis(1-adamantyl)-4-ethylphenol?
The InChIKey is BUCILOOIRRFMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O/c1-2-23-3-4-24(29)26(28-14-20-8-21(15-28)10-22(9-20)16-28)25(23)27-11-17-5-18(12-27)7-19(6-17)13-27/h3-4,17-22,29H,2,5-16H2,1H3.
What are the key properties of 2,3-bis(1-adamantyl)-4-ethylphenol?
2,3-bis(1-adamantyl)-4-ethylphenol has a molecular weight of 390.61 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-adamantyl)-4-ethylphenol is sourced from PubChem (CID 87124510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).