(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone

C20H26O — CID 79998419

IUPAC(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C20H26O/c1-14-4-6-16(7-5-14)17(21)20-10-15-8-18(2,12-20)11-19(3,9-15)13-20/h4-7,15H,8-13H2,1-3H3
InChIKeyVFBOCNMTAHQIIB-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.17
Rot. Bonds2

About (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone

(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone (PubChem CID 79998419) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone
PubChem CID79998419
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C20H26O/c1-14-4-6-16(7-5-14)17(21)20-10-15-8-18(2,12-20)11-19(3,9-15)13-20/h4-7,15H,8-13H2,1-3H3
InChIKeyVFBOCNMTAHQIIB-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone (CID 79998419) is (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone?
The InChIKey is VFBOCNMTAHQIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-14-4-6-16(7-5-14)17(21)20-10-15-8-18(2,12-20)11-19(3,9-15)13-20/h4-7,15H,8-13H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone?
(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone has a molecular weight of 282.43 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 79998419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).