(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol

C20H28O — CID 114979753

IUPAC(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol
SMILESCc1cc(C)cc(C(O)C23CC4CC(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C20H28O/c1-13-4-14(2)6-17(5-13)18(21)20-10-15-7-16(11-20)9-19(3,8-15)12-20/h4-6,15-16,18,21H,7-12H2,1-3H3
InChIKeyVOZFTDIVYHWKDZ-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.94
Rot. Bonds2

About (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol

(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol (PubChem CID 114979753) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol
PubChem CID114979753
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol
SMILESCc1cc(C)cc(C(O)C23CC4CC(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C20H28O/c1-13-4-14(2)6-17(5-13)18(21)20-10-15-7-16(11-20)9-19(3,8-15)12-20/h4-6,15-16,18,21H,7-12H2,1-3H3
InChIKeyVOZFTDIVYHWKDZ-UHFFFAOYSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol?
The IUPAC name of (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol (CID 114979753) is (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol.
What is the SMILES notation for (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol?
The canonical SMILES for (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol is Cc1cc(C)cc(C(O)C23CC4CC(CC(C)(C4)C2)C3)c1.
What is the InChIKey of (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol?
The InChIKey is VOZFTDIVYHWKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-13-4-14(2)6-17(5-13)18(21)20-10-15-7-16(11-20)9-19(3,8-15)12-20/h4-6,15-16,18,21H,7-12H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol?
(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol has a molecular weight of 284.44 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol is sourced from PubChem (CID 114979753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).