1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol

C20H28O — CID 22609697

IUPAC1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol
SMILESCc1ccc(C2(CC(C)O)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H28O/c1-13-3-5-17(6-4-13)20(12-14(2)21)18-8-15-7-16(10-18)11-19(20)9-15/h3-6,14-16,18-19,21H,7-12H2,1-2H3
InChIKeyBNBLHONHQNFWTB-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.46
Rot. Bonds3

About 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol

1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol (PubChem CID 22609697) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol
PubChem CID22609697
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol
SMILESCc1ccc(C2(CC(C)O)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H28O/c1-13-3-5-17(6-4-13)20(12-14(2)21)18-8-15-7-16(10-18)11-19(20)9-15/h3-6,14-16,18-19,21H,7-12H2,1-2H3
InChIKeyBNBLHONHQNFWTB-UHFFFAOYSA-N
XLogP4.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol?
The IUPAC name of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol (CID 22609697) is 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol.
What is the SMILES notation for 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol?
The canonical SMILES for 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol is Cc1ccc(C2(CC(C)O)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol?
The InChIKey is BNBLHONHQNFWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-13-3-5-17(6-4-13)20(12-14(2)21)18-8-15-7-16(10-18)11-19(20)9-15/h3-6,14-16,18-19,21H,7-12H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol?
1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol has a molecular weight of 284.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol is sourced from PubChem (CID 22609697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).