(3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione

C23H28O6 — CID 91595934

IUPAC(3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione
SMILESC=C/C=C/C(=C\C)OC.C=C1C(=O)C(=O)C(C)=C1OC.C=C1C(=O)C(C)=C1OC
InChIInChI=1S/C8H8O3.C8H12O.C7H8O2/c1-4-6(9)7(10)5(2)8(4)11-3;1-4-6-7-8(5-2)9-3;1-4-6(8)5(2)7(4)9-3/h1H2,2-3H3;4-7H,1H2,2-3H3;1H2,2-3H3/b;7-6+,8-5+;
InChIKeyNIRCUHPHRZSHAA-GXBSHZPZSA-N
MW400.47 g/mol
LogP3.94
Rot. Bonds5

About (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione

(3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione (PubChem CID 91595934) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name(3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione
PubChem CID91595934
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione
SMILESC=C/C=C/C(=C\C)OC.C=C1C(=O)C(=O)C(C)=C1OC.C=C1C(=O)C(C)=C1OC
InChIInChI=1S/C8H8O3.C8H12O.C7H8O2/c1-4-6(9)7(10)5(2)8(4)11-3;1-4-6-7-8(5-2)9-3;1-4-6(8)5(2)7(4)9-3/h1H2,2-3H3;4-7H,1H2,2-3H3;1H2,2-3H3/b;7-6+,8-5+;
InChIKeyNIRCUHPHRZSHAA-GXBSHZPZSA-N
XLogP3.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione?
The IUPAC name of (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione (CID 91595934) is (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione.
What is the SMILES notation for (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione?
The canonical SMILES for (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione is C=C/C=C/C(=C\C)OC.C=C1C(=O)C(=O)C(C)=C1OC.C=C1C(=O)C(C)=C1OC.
What is the InChIKey of (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione?
The InChIKey is NIRCUHPHRZSHAA-GXBSHZPZSA-N. The full InChI is InChI=1S/C8H8O3.C8H12O.C7H8O2/c1-4-6(9)7(10)5(2)8(4)11-3;1-4-6-7-8(5-2)9-3;1-4-6(8)5(2)7(4)9-3/h1H2,2-3H3;4-7H,1H2,2-3H3;1H2,2-3H3/b;7-6+,8-5+;.
What are the key properties of (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione?
(3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione has a molecular weight of 400.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-methoxyhepta-1,3,5-triene;3-methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one;4-methoxy-3-methyl-5-methylidenecyclopent-3-ene-1,2-dione is sourced from PubChem (CID 91595934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).