(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one

C34H44O3 — CID 170066009

IUPAC(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C=C)C(C)(C)C)C(=O)C1=CC(C)C=C(C(=O)C(/C=C\C(=C/C)OC(C)(C)C)=C/C)C=C1
InChIInChI=1S/C34H44O3/c1-12-25(18-20-29(14-3)33(6,7)8)31(35)27-16-17-28(23-24(5)22-27)32(36)26(13-2)19-21-30(15-4)37-34(9,10)11/h12-24H,1,3H2,2,4-11H3/b21-19-,25-18+,26-13+,29-20+,30-15+
InChIKeyJMQLHQZMWGZALL-KOPCHVFKSA-N
MW500.72 g/mol
LogP8.68
Rot. Bonds10

About (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one

(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one (PubChem CID 170066009) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one
PubChem CID170066009
Molecular FormulaC34H44O3
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Name(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C=C)C(C)(C)C)C(=O)C1=CC(C)C=C(C(=O)C(/C=C\C(=C/C)OC(C)(C)C)=C/C)C=C1
InChIInChI=1S/C34H44O3/c1-12-25(18-20-29(14-3)33(6,7)8)31(35)27-16-17-28(23-24(5)22-27)32(36)26(13-2)19-21-30(15-4)37-34(9,10)11/h12-24H,1,3H2,2,4-11H3/b21-19-,25-18+,26-13+,29-20+,30-15+
InChIKeyJMQLHQZMWGZALL-KOPCHVFKSA-N
XLogP8.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one (CID 170066009) is (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one is C=C/C(=C\C=C(/C=C)C(C)(C)C)C(=O)C1=CC(C)C=C(C(=O)C(/C=C\C(=C/C)OC(C)(C)C)=C/C)C=C1.
What is the InChIKey of (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one?
The InChIKey is JMQLHQZMWGZALL-KOPCHVFKSA-N. The full InChI is InChI=1S/C34H44O3/c1-12-25(18-20-29(14-3)33(6,7)8)31(35)27-16-17-28(23-24(5)22-27)32(36)26(13-2)19-21-30(15-4)37-34(9,10)11/h12-24H,1,3H2,2,4-11H3/b21-19-,25-18+,26-13+,29-20+,30-15+.
What are the key properties of (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one?
(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one has a molecular weight of 500.72 g/mol, XLogP of 8.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one is sourced from PubChem (CID 170066009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).