4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid

C₉H₁₄O₄ — CID 146233888

About 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid

4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 146233888) has the molecular formula C₉H₁₄O₄ and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid
• PubChem CID: 146233888
• Molecular Formula: C₉H₁₄O₄
• Molecular Weight: 186.21 g/mol
• Exact Mass: 186.09
• IUPAC Name: 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(C2OC2O)CC1
• InChI: InChI=1S/C9H14O4/c10-8(11)6-3-1-5(2-4-6)7-9(12)13-7/h5-7,9,12H,1-4H2,(H,10,11)
• InChIKey: YUXVXQBMQLYVPG-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 70.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.21
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid?

The IUPAC name of 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid (CID 146233888) is 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C2OC2O)CC1.

What is the InChIKey of 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid?

The InChIKey is YUXVXQBMQLYVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-8(11)6-3-1-5(2-4-6)7-9(12)13-7/h5-7,9,12H,1-4H2,(H,10,11).

What are the key properties of 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid?

4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146233888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146233888 — identifiers, structure, computed properties (public domain)

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