(4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione

C26H36O6 — CID 15037753

IUPAC(4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione
SMILESCOC(C)(OC)C(=O)/C=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C/C(=O)C(C)(OC)OC
InChIInChI=1S/C26H36O6/c1-21(17-11-13-19-23(27)25(3,29-5)30-6)15-9-10-16-22(2)18-12-14-20-24(28)26(4,31-7)32-8/h9-20H,1-8H3/b10-9+,17-11+,18-12+,19-13+,20-14+,21-15+,22-16+
InChIKeyAVTICHPBCQNNQE-LMXFRNPVSA-N
MW444.57 g/mol
LogP4.82
Rot. Bonds14

About (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione

(4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione (PubChem CID 15037753) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione.

Molecular Properties

Compound Name(4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione
PubChem CID15037753
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name(4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione
SMILESCOC(C)(OC)C(=O)/C=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C/C(=O)C(C)(OC)OC
InChIInChI=1S/C26H36O6/c1-21(17-11-13-19-23(27)25(3,29-5)30-6)15-9-10-16-22(2)18-12-14-20-24(28)26(4,31-7)32-8/h9-20H,1-8H3/b10-9+,17-11+,18-12+,19-13+,20-14+,21-15+,22-16+
InChIKeyAVTICHPBCQNNQE-LMXFRNPVSA-N
XLogP4.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione with MolForge

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CID 552660
2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one
CID 73229446
(4E,6E,8E,10E,14E,16Z,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,18,20,22,26,30-undecaen-3-one
CID 448908
(4E,6E,8E,10E,12E,14E,16Z,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
CID 4369409
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
CID 177693078
(4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28Z)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione
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2-Methoxy-4-[7-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-oxohept-3-enylidene]cyclohexa-2,5-dien-1-one
CID 173973402
(6E,8E,10E,12E,14E,16E,18E,20E,22E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione?
The IUPAC name of (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione (CID 15037753) is (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione.
What is the SMILES notation for (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione?
The canonical SMILES for (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione is COC(C)(OC)C(=O)/C=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C/C(=O)C(C)(OC)OC.
What is the InChIKey of (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione?
The InChIKey is AVTICHPBCQNNQE-LMXFRNPVSA-N. The full InChI is InChI=1S/C26H36O6/c1-21(17-11-13-19-23(27)25(3,29-5)30-6)15-9-10-16-22(2)18-12-14-20-24(28)26(4,31-7)32-8/h9-20H,1-8H3/b10-9+,17-11+,18-12+,19-13+,20-14+,21-15+,22-16+.
What are the key properties of (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione?
(4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione has a molecular weight of 444.57 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E,12E,14E,16E)-2,2,19,19-tetramethoxy-8,13-dimethylicosa-4,6,8,10,12,14,16-heptaene-3,18-dione is sourced from PubChem (CID 15037753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).