(5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate

C38H46O7 — CID 58261232

About (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate (PubChem CID 58261232) has the molecular formula C38H46O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate
• PubChem CID: 58261232
• Molecular Formula: C38H46O7
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.32
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate
• SMILES: CCC1(COCCOc2ccc(OC(=O)c3ccc(-c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C38H46O7/c1-5-38(24-42-25-38)23-41-20-21-43-32-15-17-33(18-16-32)44-36(39)30-11-7-28(8-12-30)29-9-13-31(14-10-29)37(40)45-35-22-27(4)6-19-34(35)26(2)3/h7-18,26-27,34-35H,5-6,19-25H2,1-4H3
• InChIKey: PKCYWVPSXAEWHY-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate (CID 58261232) is (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate is CCC1(COCCOc2ccc(OC(=O)c3ccc(-c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)cc3)cc2)COC1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate?

The InChIKey is PKCYWVPSXAEWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O7/c1-5-38(24-42-25-38)23-41-20-21-43-32-15-17-33(18-16-32)44-36(39)30-11-7-28(8-12-30)29-9-13-31(14-10-29)37(40)45-35-22-27(4)6-19-34(35)26(2)3/h7-18,26-27,34-35H,5-6,19-25H2,1-4H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate?

(5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate has a molecular weight of 614.78 g/mol, XLogP of 8.01, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate is sourced from PubChem (CID 58261232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).