[4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate

C47H60O14 — CID 155156751

About [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate

[4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 155156751) has the molecular formula C47H60O14 and a molecular weight of 848.98 g/mol. Its IUPAC name is [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
• PubChem CID: 155156751
• Molecular Formula: C47H60O14
• Molecular Weight: 848.98 g/mol
• Exact Mass: 848.40
• IUPAC Name: [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
• SMILES: C=C(C)C(=O)OCCOc1cc(-c2ccc(OC(=O)C3CCC(CCCCC)CC3)cc2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)CC)COC(=O)C(=O)CC
• InChI: InChI=1S/C47H60O14/c1-8-11-12-13-33-14-16-35(17-15-33)44(52)61-37-21-18-34(19-22-37)36-20-23-40(41(26-36)55-24-25-56-42(50)31(4)5)57-27-47(28-58-43(51)32(6)7,29-59-45(53)38(48)9-2)30-60-46(54)39(49)10-3/h18-23,26,33,35H,4,6,8-17,24-25,27-30H2,1-3,5,7H3
• InChIKey: SNXVHCCDRHCQON-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.98
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?

The IUPAC name of [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate (CID 155156751) is [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate.

What is the SMILES notation for [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?

The canonical SMILES for [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate is C=C(C)C(=O)OCCOc1cc(-c2ccc(OC(=O)C3CCC(CCCCC)CC3)cc2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)CC)COC(=O)C(=O)CC.

What is the InChIKey of [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?

The InChIKey is SNXVHCCDRHCQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O14/c1-8-11-12-13-33-14-16-35(17-15-33)44(52)61-37-21-18-34(19-22-37)36-20-23-40(41(26-36)55-24-25-56-42(50)31(4)5)57-27-47(28-58-43(51)32(6)7,29-59-45(53)38(48)9-2)30-60-46(54)39(49)10-3/h18-23,26,33,35H,4,6,8-17,24-25,27-30H2,1-3,5,7H3.

What are the key properties of [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?

[4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 848.98 g/mol, XLogP of 7.67, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 155156751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).