(3-methyl-1-adamantyl) 4-methylbenzoate

C19H24O2 — CID 59440669

IUPAC(3-methyl-1-adamantyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)17(20)21-19-10-14-7-15(11-19)9-18(2,8-14)12-19/h3-6,14-15H,7-12H2,1-2H3
InChIKeyRDIJZLUIWZVYCG-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.51
Rot. Bonds2

About (3-methyl-1-adamantyl) 4-methylbenzoate

(3-methyl-1-adamantyl) 4-methylbenzoate (PubChem CID 59440669) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3-methyl-1-adamantyl) 4-methylbenzoate.

Molecular Properties

Compound Name(3-methyl-1-adamantyl) 4-methylbenzoate
PubChem CID59440669
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(3-methyl-1-adamantyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)17(20)21-19-10-14-7-15(11-19)9-18(2,8-14)12-19/h3-6,14-15H,7-12H2,1-2H3
InChIKeyRDIJZLUIWZVYCG-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-methyl-1-adamantyl) 4-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-adamantyl) 4-methylbenzoate?
The IUPAC name of (3-methyl-1-adamantyl) 4-methylbenzoate (CID 59440669) is (3-methyl-1-adamantyl) 4-methylbenzoate.
What is the SMILES notation for (3-methyl-1-adamantyl) 4-methylbenzoate?
The canonical SMILES for (3-methyl-1-adamantyl) 4-methylbenzoate is Cc1ccc(C(=O)OC23CC4CC(CC(C)(C4)C2)C3)cc1.
What is the InChIKey of (3-methyl-1-adamantyl) 4-methylbenzoate?
The InChIKey is RDIJZLUIWZVYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)17(20)21-19-10-14-7-15(11-19)9-18(2,8-14)12-19/h3-6,14-15H,7-12H2,1-2H3.
What are the key properties of (3-methyl-1-adamantyl) 4-methylbenzoate?
(3-methyl-1-adamantyl) 4-methylbenzoate has a molecular weight of 284.40 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-adamantyl) 4-methylbenzoate is sourced from PubChem (CID 59440669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).