[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

C21H29ClO5 — CID 51685606

About [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 51685606) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
• PubChem CID: 51685606
• Molecular Formula: C21H29ClO5
• Molecular Weight: 396.91 g/mol
• Exact Mass: 396.17
• IUPAC Name: [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
• SMILES: Cc1cc(Cl)ccc1OCC(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
• InChI: InChI=1S/C21H29ClO5/c1-13(2)17-7-5-14(3)9-19(17)27-21(24)12-26-20(23)11-25-18-8-6-16(22)10-15(18)4/h6,8,10,13-14,17,19H,5,7,9,11-12H2,1-4H3/t14-,17+,19+/m0/s1
• InChIKey: SJJYNMSRRBDJBZ-POZUXBRTSA-N
• XLogP: 4.57
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.91
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?

The IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 51685606) is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.

What is the SMILES notation for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?

The canonical SMILES for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C.

What is the InChIKey of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?

The InChIKey is SJJYNMSRRBDJBZ-POZUXBRTSA-N. The full InChI is InChI=1S/C21H29ClO5/c1-13(2)17-7-5-14(3)9-19(17)27-21(24)12-26-20(23)11-25-18-8-6-16(22)10-15(18)4/h6,8,10,13-14,17,19H,5,7,9,11-12H2,1-4H3/t14-,17+,19+/m0/s1.

What are the key properties of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?

[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 396.91 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 51685606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).