1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate

C67H100O14 — CID 91178194

About 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate

1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate (PubChem CID 91178194) has the molecular formula C67H100O14 and a molecular weight of 1129.52 g/mol. Its IUPAC name is 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate
• PubChem CID: 91178194
• Molecular Formula: C67H100O14
• Molecular Weight: 1129.52 g/mol
• Exact Mass: 1128.71
• IUPAC Name: 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate
• SMILES: CCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(OCCCCOC(=O)C(C)(C)C(CC)C(=O)OC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
• InChI: InChI=1S/C67H100O14/c1-10-16-21-26-45-73-57-41-33-52(61(75-47-27-22-17-11-2)63(57)77-49-29-24-19-13-4)35-43-59(68)80-54-37-39-55(40-38-54)81-60(69)44-36-53-34-42-58(64(78-50-30-25-20-14-5)62(53)76-48-28-23-18-12-3)74-46-31-32-51-79-66(71)67(7,8)56(15-6)65(70)72-9/h33-44,56H,10-32,45-51H2,1-9H3
• InChIKey: LLAHAXTZHVIOAE-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.52
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate?

The IUPAC name of 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate (CID 91178194) is 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate.

What is the SMILES notation for 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate?

The canonical SMILES for 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate is CCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(OCCCCOC(=O)C(C)(C)C(CC)C(=O)OC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC.

What is the InChIKey of 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate?

The InChIKey is LLAHAXTZHVIOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H100O14/c1-10-16-21-26-45-73-57-41-33-52(61(75-47-27-22-17-11-2)63(57)77-49-29-24-19-13-4)35-43-59(68)80-54-37-39-55(40-38-54)81-60(69)44-36-53-34-42-58(64(78-50-30-25-20-14-5)62(53)76-48-28-23-18-12-3)74-46-31-32-51-79-66(71)67(7,8)56(15-6)65(70)72-9/h33-44,56H,10-32,45-51H2,1-9H3.

What are the key properties of 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate?

1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate has a molecular weight of 1129.52 g/mol, XLogP of 16.65, 46 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate is sourced from PubChem (CID 91178194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).