Hexapropymate

C₁₀H₁₅NO₂ — CID 9661

About Hexapropymate

Hexapropymate (PubChem CID 9661) has the molecular formula C₁₀H₁₅NO₂ and a molecular weight of 181.23 g/mol. Its IUPAC name is (1-prop-2-ynylcyclohexyl) carbamate.

Molecular Properties

• Compound Name: Hexapropymate
• PubChem CID: 9661
• Molecular Formula: C₁₀H₁₅NO₂
• Molecular Weight: 181.23 g/mol
• Exact Mass: 181.11
• IUPAC Name: (1-prop-2-ynylcyclohexyl) carbamate
• SMILES: C#CCC1(OC(N)=O)CCCCC1
• InChI: InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)
• InChIKey: MIRHIEAGDGUXKL-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	181.23
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Hexapropymate?

The IUPAC name of Hexapropymate (CID 9661) is (1-prop-2-ynylcyclohexyl) carbamate.

What is the SMILES notation for Hexapropymate?

The canonical SMILES for Hexapropymate is C#CCC1(OC(N)=O)CCCCC1.

What is the InChIKey of Hexapropymate?

The InChIKey is MIRHIEAGDGUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12).

What are the key properties of Hexapropymate?

Hexapropymate has a molecular weight of 181.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Hexapropymate is sourced from PubChem (CID 9661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9661 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1367 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.