[2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

C45H58O11 — CID 155156387

About [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

[2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (PubChem CID 155156387) has the molecular formula C45H58O11 and a molecular weight of 774.95 g/mol. Its IUPAC name is [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.

Molecular Properties

• Compound Name: [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
• PubChem CID: 155156387
• Molecular Formula: C45H58O11
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.40
• IUPAC Name: [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc3c(c2)CC(CCCCCC)C3)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C
• InChI: InChI=1S/C45H58O11/c1-8-9-10-11-13-34-22-35-15-16-36(25-39(35)23-34)37-17-18-40(38(24-37)14-12-19-52-43(50)30(2)3)53-26-45(29-56-44(51)31(4)5,27-54-41(48)20-32(6)46)28-55-42(49)21-33(7)47/h15-18,24-25,34H,2,4,8-14,19-23,26-29H2,1,3,5-7H3
• InChIKey: YNEMJDRHHWELKL-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?

The IUPAC name of [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (CID 155156387) is [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.

What is the SMILES notation for [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?

The canonical SMILES for [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is C=C(C)C(=O)OCCCc1cc(-c2ccc3c(c2)CC(CCCCCC)C3)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.

What is the InChIKey of [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?

The InChIKey is YNEMJDRHHWELKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O11/c1-8-9-10-11-13-34-22-35-15-16-36(25-39(35)23-34)37-17-18-40(38(24-37)14-12-19-52-43(50)30(2)3)53-26-45(29-56-44(51)31(4)5,27-54-41(48)20-32(6)46)28-55-42(49)21-33(7)47/h15-18,24-25,34H,2,4,8-14,19-23,26-29H2,1,3,5-7H3.

What are the key properties of [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?

[2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate has a molecular weight of 774.95 g/mol, XLogP of 7.62, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is sourced from PubChem (CID 155156387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).