(3-methyl-3-propan-2-ylcyclohexyl) formate

C₁₁H₂₀O₂ — CID 21280325

About (3-methyl-3-propan-2-ylcyclohexyl) formate

(3-methyl-3-propan-2-ylcyclohexyl) formate (PubChem CID 21280325) has the molecular formula C₁₁H₂₀O₂ and a molecular weight of 184.28 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) formate.

Molecular Properties

• Compound Name: (3-methyl-3-propan-2-ylcyclohexyl) formate
• PubChem CID: 21280325
• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.28 g/mol
• Exact Mass: 184.15
• IUPAC Name: (3-methyl-3-propan-2-ylcyclohexyl) formate
• SMILES: CC(C)C1(C)CCCC(OC=O)C1
• InChI: InChI=1S/C11H20O2/c1-9(2)11(3)6-4-5-10(7-11)13-8-12/h8-10H,4-7H2,1-3H3
• InChIKey: YJMZPXRQWNXRDJ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	184.28
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) formate?

The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) formate (CID 21280325) is (3-methyl-3-propan-2-ylcyclohexyl) formate.

What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) formate?

The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) formate is CC(C)C1(C)CCCC(OC=O)C1.

What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) formate?

The InChIKey is YJMZPXRQWNXRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(2)11(3)6-4-5-10(7-11)13-8-12/h8-10H,4-7H2,1-3H3.

What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) formate?

(3-methyl-3-propan-2-ylcyclohexyl) formate has a molecular weight of 184.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-3-propan-2-ylcyclohexyl) formate is sourced from PubChem (CID 21280325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21280325 — identifiers, structure, computed properties (public domain)

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