2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione

C36H44O2 — CID 71042452

IUPAC2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1ccc(CC/C=C(\C)CCC=C(C)C)cc1C2=O
InChIInChI=1S/C36H44O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)35(37)32-22-20-30(24-34(32)36(31)38)18-10-16-28(6)14-8-12-26(3)4/h11-12,15-16,19-24H,7-10,13-14,17-18H2,1-6H3/b27-15+,28-16+
InChIKeyQFJKNXROORXZBQ-DPCVLPDWSA-N
MW508.75 g/mol
LogP9.71
Rot. Bonds12

About 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione

2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione (PubChem CID 71042452) has the molecular formula C36H44O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
PubChem CID71042452
Molecular FormulaC36H44O2
Molecular Weight508.75 g/mol
Exact Mass508.33
IUPAC Name2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1ccc(CC/C=C(\C)CCC=C(C)C)cc1C2=O
InChIInChI=1S/C36H44O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)35(37)32-22-20-30(24-34(32)36(31)38)18-10-16-28(6)14-8-12-26(3)4/h11-12,15-16,19-24H,7-10,13-14,17-18H2,1-6H3/b27-15+,28-16+
InChIKeyQFJKNXROORXZBQ-DPCVLPDWSA-N
XLogP9.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 155816692
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
CID 118545562
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
CID 118545521
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione
CID 141478168
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene
CID 54588649
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione?
The IUPAC name of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione (CID 71042452) is 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione.
What is the SMILES notation for 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione?
The canonical SMILES for 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione is CC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1ccc(CC/C=C(\C)CCC=C(C)C)cc1C2=O.
What is the InChIKey of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione?
The InChIKey is QFJKNXROORXZBQ-DPCVLPDWSA-N. The full InChI is InChI=1S/C36H44O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)35(37)32-22-20-30(24-34(32)36(31)38)18-10-16-28(6)14-8-12-26(3)4/h11-12,15-16,19-24H,7-10,13-14,17-18H2,1-6H3/b27-15+,28-16+.
What are the key properties of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione?
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione has a molecular weight of 508.75 g/mol, XLogP of 9.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione is sourced from PubChem (CID 71042452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).