[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate

C28H54O2 — CID 12061358

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h24-27H,5-23H2,1-4H3/t25-,26+,27-/m1/s1
InChIKeyUFFYOHVNDSTCTL-KWXIBIRDSA-N
MW422.74 g/mol
LogP9.25
Rot. Bonds18

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate (PubChem CID 12061358) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate
PubChem CID12061358
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h24-27H,5-23H2,1-4H3/t25-,26+,27-/m1/s1
InChIKeyUFFYOHVNDSTCTL-KWXIBIRDSA-N
XLogP9.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate 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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate (CID 12061358) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate?
The InChIKey is UFFYOHVNDSTCTL-KWXIBIRDSA-N. The full InChI is InChI=1S/C28H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h24-27H,5-23H2,1-4H3/t25-,26+,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate has a molecular weight of 422.74 g/mol, XLogP of 9.25, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] octadecanoate is sourced from PubChem (CID 12061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).