4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate

C36H44O7 — CID 58261189

About 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate

4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate (PubChem CID 58261189) has the molecular formula C36H44O7 and a molecular weight of 588.74 g/mol. Its IUPAC name is 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
• PubChem CID: 58261189
• Molecular Formula: C36H44O7
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.31
• IUPAC Name: 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
• SMILES: CCC1(COCCOc2ccc3cc(OC(=O)c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)ccc3c2)COC1
• InChI: InChI=1S/C36H44O7/c1-5-36(22-40-23-36)21-39-16-17-41-30-13-11-29-20-31(14-12-28(29)19-30)42-34(37)26-7-9-27(10-8-26)35(38)43-33-18-25(4)6-15-32(33)24(2)3/h7-14,19-20,24-25,32-33H,5-6,15-18,21-23H2,1-4H3
• InChIKey: UWCNLSIJBODLEQ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	7.50
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 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate (CID 58261189) is 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate is CCC1(COCCOc2ccc3cc(OC(=O)c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)ccc3c2)COC1.

What is the InChIKey of 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The InChIKey is UWCNLSIJBODLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O7/c1-5-36(22-40-23-36)21-39-16-17-41-30-13-11-29-20-31(14-12-28(29)19-30)42-34(37)26-7-9-27(10-8-26)35(38)43-33-18-25(4)6-15-32(33)24(2)3/h7-14,19-20,24-25,32-33H,5-6,15-18,21-23H2,1-4H3.

What are the key properties of 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate has a molecular weight of 588.74 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 58261189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).