[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate

C36H50O8 — CID 164762096

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCCCCOC(=O)C(C)(CC(C)C)C(C)C)cc2)c(OC)c1
InChIInChI=1S/C36H50O8/c1-26(2)25-36(5,27(3)4)35(39)43-23-13-11-9-8-10-12-22-42-30-18-16-29(17-19-30)34(38)44-31-20-14-28(24-32(31)40-6)15-21-33(37)41-7/h14-21,24,26-27H,8-13,22-23,25H2,1-7H3/b21-15+
InChIKeyKNPSBYHPTICRIW-RCCKNPSSSA-N
MW610.79 g/mol
LogP8.07
Rot. Bonds19

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate (PubChem CID 164762096) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate
PubChem CID164762096
Molecular FormulaC36H50O8
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCCCCOC(=O)C(C)(CC(C)C)C(C)C)cc2)c(OC)c1
InChIInChI=1S/C36H50O8/c1-26(2)25-36(5,27(3)4)35(39)43-23-13-11-9-8-10-12-22-42-30-18-16-29(17-19-30)34(38)44-31-20-14-28(24-32(31)40-6)15-21-33(37)41-7/h14-21,24,26-27H,8-13,22-23,25H2,1-7H3/b21-15+
InChIKeyKNPSBYHPTICRIW-RCCKNPSSSA-N
XLogP8.07
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate
CID 146228651
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502
[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
CID 146600292
[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
CID 122480256
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate
CID 143823162
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 123830023
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate (CID 164762096) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCCCCOC(=O)C(C)(CC(C)C)C(C)C)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate?
The InChIKey is KNPSBYHPTICRIW-RCCKNPSSSA-N. The full InChI is InChI=1S/C36H50O8/c1-26(2)25-36(5,27(3)4)35(39)43-23-13-11-9-8-10-12-22-42-30-18-16-29(17-19-30)34(38)44-31-20-14-28(24-32(31)40-6)15-21-33(37)41-7/h14-21,24,26-27H,8-13,22-23,25H2,1-7H3/b21-15+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate has a molecular weight of 610.79 g/mol, XLogP of 8.07, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate is sourced from PubChem (CID 164762096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).