[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate

C29H44O3 — CID 10717960

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate
SMILESCOc1ccc([C@@H](C/C=C(\C)CCC=C(C)C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C29H44O3/c1-20(2)9-8-10-22(5)11-18-27(24-13-15-25(31-7)16-14-24)29(30)32-28-19-23(6)12-17-26(28)21(3)4/h9,11,13-16,21,23,26-28H,8,10,12,17-19H2,1-7H3/b22-11+/t23-,26+,27-,28-/m1/s1
InChIKeyXTIFDCUOUMIIBO-HLVMLQSISA-N
MW440.67 g/mol
LogP7.87
Rot. Bonds10

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate (PubChem CID 10717960) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate
PubChem CID10717960
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate
SMILESCOc1ccc([C@@H](C/C=C(\C)CCC=C(C)C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C29H44O3/c1-20(2)9-8-10-22(5)11-18-27(24-13-15-25(31-7)16-14-24)29(30)32-28-19-23(6)12-17-26(28)21(3)4/h9,11,13-16,21,23,26-28H,8,10,12,17-19H2,1-7H3/b22-11+/t23-,26+,27-,28-/m1/s1
InChIKeyXTIFDCUOUMIIBO-HLVMLQSISA-N
XLogP7.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate (CID 10717960) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate is COc1ccc([C@@H](C/C=C(\C)CCC=C(C)C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate?
The InChIKey is XTIFDCUOUMIIBO-HLVMLQSISA-N. The full InChI is InChI=1S/C29H44O3/c1-20(2)9-8-10-22(5)11-18-27(24-13-15-25(31-7)16-14-24)29(30)32-28-19-23(6)12-17-26(28)21(3)4/h9,11,13-16,21,23,26-28H,8,10,12,17-19H2,1-7H3/b22-11+/t23-,26+,27-,28-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate has a molecular weight of 440.67 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 10717960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).