Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate

C₂₁H₃₂O₂ — CID 155537915

About Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate

Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate (PubChem CID 155537915) has the molecular formula C₂₁H₃₂O₂ and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate
• PubChem CID: 155537915
• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.49 g/mol
• Exact Mass: 316.24
• IUPAC Name: methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate
• SMILES: COC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)CC/C(C)=C/CC1
• InChI: InChI=1S/C21H32O2/c1-16(2)19-14-12-17(3)8-6-10-20(21(22)23-5)11-7-9-18(4)13-15-19/h8,11,13,15-16H,6-7,9-10,12,14H2,1-5H3/b17-8+,18-13+,19-15+,20-11-
• InChIKey: QOEGJMULHQEINE-HAIHEMRVSA-N
• XLogP: 5.91
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.49
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?

The IUPAC name of Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate (CID 155537915) is methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate.

What is the SMILES notation for Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?

The canonical SMILES for Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate is COC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)CC/C(C)=C/CC1.

What is the InChIKey of Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?

The InChIKey is QOEGJMULHQEINE-HAIHEMRVSA-N. The full InChI is InChI=1S/C21H32O2/c1-16(2)19-14-12-17(3)8-6-10-20(21(22)23-5)11-7-9-18(4)13-15-19/h8,11,13,15-16H,6-7,9-10,12,14H2,1-5H3/b17-8+,18-13+,19-15+,20-11-.

What are the key properties of Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?

Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate is sourced from PubChem (CID 155537915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155537915 — identifiers, structure, computed properties (public domain)

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