[4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate

C43H58O6 — CID 59498925

About [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate

[4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate (PubChem CID 59498925) has the molecular formula C43H58O6 and a molecular weight of 670.93 g/mol. Its IUPAC name is [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate.

Molecular Properties

• Compound Name: [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate
• PubChem CID: 59498925
• Molecular Formula: C43H58O6
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.42
• IUPAC Name: [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate
• SMILES: C=CCCCC(=O)Oc1ccc(OCCCC2CCC(OCCCCCCOc3ccc(-c4ccc(OCCCC)cc4)cc3)CC2)cc1
• InChI: InChI=1S/C43H58O6/c1-3-5-9-14-43(44)49-42-29-27-41(28-30-42)48-34-12-13-35-15-21-38(22-16-35)46-32-10-7-8-11-33-47-40-25-19-37(20-26-40)36-17-23-39(24-18-36)45-31-6-4-2/h3,17-20,23-30,35,38H,1,4-16,21-22,31-34H2,2H3
• InChIKey: JGKKQZKTFQNFAV-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate?

The IUPAC name of [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate (CID 59498925) is [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate.

What is the SMILES notation for [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate?

The canonical SMILES for [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate is C=CCCCC(=O)Oc1ccc(OCCCC2CCC(OCCCCCCOc3ccc(-c4ccc(OCCCC)cc4)cc3)CC2)cc1.

What is the InChIKey of [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate?

The InChIKey is JGKKQZKTFQNFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O6/c1-3-5-9-14-43(44)49-42-29-27-41(28-30-42)48-34-12-13-35-15-21-38(22-16-35)46-32-10-7-8-11-33-47-40-25-19-37(20-26-40)36-17-23-39(24-18-36)45-31-6-4-2/h3,17-20,23-30,35,38H,1,4-16,21-22,31-34H2,2H3.

What are the key properties of [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate?

[4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate has a molecular weight of 670.93 g/mol, XLogP of 11.17, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate is sourced from PubChem (CID 59498925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).