(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate

C25H28O2 — CID 101186707

IUPAC(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
SMILESCC(C)C1CCC(C)C(OC(=O)c2c3ccccc3cc3ccccc23)C1
InChIInChI=1S/C25H28O2/c1-16(2)18-13-12-17(3)23(15-18)27-25(26)24-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)24/h4-11,14,16-18,23H,12-13,15H2,1-3H3
InChIKeyXIWFJPSFTNDLNT-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.61
Rot. Bonds3

About (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate

(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate (PubChem CID 101186707) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
PubChem CID101186707
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
SMILESCC(C)C1CCC(C)C(OC(=O)c2c3ccccc3cc3ccccc23)C1
InChIInChI=1S/C25H28O2/c1-16(2)18-13-12-17(3)23(15-18)27-25(26)24-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)24/h4-11,14,16-18,23H,12-13,15H2,1-3H3
InChIKeyXIWFJPSFTNDLNT-UHFFFAOYSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate 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 (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
The IUPAC name of (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate (CID 101186707) is (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate.
What is the SMILES notation for (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
The canonical SMILES for (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate is CC(C)C1CCC(C)C(OC(=O)c2c3ccccc3cc3ccccc23)C1.
What is the InChIKey of (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
The InChIKey is XIWFJPSFTNDLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-16(2)18-13-12-17(3)23(15-18)27-25(26)24-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)24/h4-11,14,16-18,23H,12-13,15H2,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate is sourced from PubChem (CID 101186707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).