2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate

C31H56O3 — CID 123374111

About 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate

2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate (PubChem CID 123374111) has the molecular formula C31H56O3 and a molecular weight of 476.79 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate.

Molecular Properties

• Compound Name: 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
• PubChem CID: 123374111
• Molecular Formula: C31H56O3
• Molecular Weight: 476.79 g/mol
• Exact Mass: 476.42
• IUPAC Name: 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
• SMILES: CCCC=CC(=CCC(CC(C)(C)CC)C(C)(C)CC)OCC(=O)OC(C)(C)C1CCCCC1
• InChI: InChI=1S/C31H56O3/c1-10-13-15-20-27(22-21-26(30(6,7)12-3)23-29(4,5)11-2)33-24-28(32)34-31(8,9)25-18-16-14-17-19-25/h15,20,22,25-26H,10-14,16-19,21,23-24H2,1-9H3
• InChIKey: ALJRZKYMLSBZRR-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.79
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate?

The IUPAC name of 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate (CID 123374111) is 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate.

What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate?

The canonical SMILES for 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate is CCCC=CC(=CCC(CC(C)(C)CC)C(C)(C)CC)OCC(=O)OC(C)(C)C1CCCCC1.

What is the InChIKey of 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate?

The InChIKey is ALJRZKYMLSBZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O3/c1-10-13-15-20-27(22-21-26(30(6,7)12-3)23-29(4,5)11-2)33-24-28(32)34-31(8,9)25-18-16-14-17-19-25/h15,20,22,25-26H,10-14,16-19,21,23-24H2,1-9H3.

What are the key properties of 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate?

2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate has a molecular weight of 476.79 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate is sourced from PubChem (CID 123374111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).