3-(1-dimethoxyphosphorylethenoxy)cyclohexene

C₁₀H₁₇O₄P — CID 15108739

About 3-(1-dimethoxyphosphorylethenoxy)cyclohexene

3-(1-dimethoxyphosphorylethenoxy)cyclohexene (PubChem CID 15108739) has the molecular formula C₁₀H₁₇O₄P and a molecular weight of 232.22 g/mol. Its IUPAC name is 3-(1-dimethoxyphosphorylethenoxy)cyclohexene.

Molecular Properties

• Compound Name: 3-(1-dimethoxyphosphorylethenoxy)cyclohexene
• PubChem CID: 15108739
• Molecular Formula: C₁₀H₁₇O₄P
• Molecular Weight: 232.22 g/mol
• Exact Mass: 232.09
• IUPAC Name: 3-(1-dimethoxyphosphorylethenoxy)cyclohexene
• SMILES: C=C(OC1C=CCCC1)P(=O)(OC)OC
• InChI: InChI=1S/C10H17O4P/c1-9(15(11,12-2)13-3)14-10-7-5-4-6-8-10/h5,7,10H,1,4,6,8H2,2-3H3
• InChIKey: JJIHWKRQSSNVIQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.22
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-dimethoxyphosphorylethenoxy)cyclohexene?

The IUPAC name of 3-(1-dimethoxyphosphorylethenoxy)cyclohexene (CID 15108739) is 3-(1-dimethoxyphosphorylethenoxy)cyclohexene.

What is the SMILES notation for 3-(1-dimethoxyphosphorylethenoxy)cyclohexene?

The canonical SMILES for 3-(1-dimethoxyphosphorylethenoxy)cyclohexene is C=C(OC1C=CCCC1)P(=O)(OC)OC.

What is the InChIKey of 3-(1-dimethoxyphosphorylethenoxy)cyclohexene?

The InChIKey is JJIHWKRQSSNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O4P/c1-9(15(11,12-2)13-3)14-10-7-5-4-6-8-10/h5,7,10H,1,4,6,8H2,2-3H3.

What are the key properties of 3-(1-dimethoxyphosphorylethenoxy)cyclohexene?

3-(1-dimethoxyphosphorylethenoxy)cyclohexene has a molecular weight of 232.22 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-dimethoxyphosphorylethenoxy)cyclohexene is sourced from PubChem (CID 15108739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15108739 — identifiers, structure, computed properties (public domain)

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