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

C36H46O2 — CID 118545521

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1ccc(CC/C=C(\C)CCCC(C)C)cc1C2=O
InChIInChI=1S/C36H46O2/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/h11,15-16,19-24,26H,7-10,12-14,17-18H2,1-6H3/b27-15+,28-16+
InChIKeyOEOKTVZPJPRBGW-DPCVLPDWSA-N
MW510.76 g/mol
LogP9.79
Rot. Bonds13

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

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione (PubChem CID 118545521) has the molecular formula C36H46O2 and a molecular weight of 510.76 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
PubChem CID118545521
Molecular FormulaC36H46O2
Molecular Weight510.76 g/mol
Exact Mass510.35
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1ccc(CC/C=C(\C)CCCC(C)C)cc1C2=O
InChIInChI=1S/C36H46O2/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/h11,15-16,19-24,26H,7-10,12-14,17-18H2,1-6H3/b27-15+,28-16+
InChIKeyOEOKTVZPJPRBGW-DPCVLPDWSA-N
XLogP9.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 59.79
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]-7-(4-methylpentyl)anthracene-9,10-dione
CID 118545562
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 71042452
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 155816692
2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545812
2-(4,8-dimethylnon-3-enyl)-6-(4,8-dimethylnon-7-enyl)anthracene-9,10-diol
CID 123850920
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
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-6,10,18,22,26,30-hexaenyl)naphthalene-1,4-dione
CID 74413400
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
magnesium;3,7,11-trimethyldodeca-2,6-diene;dichloride
CID 174246815

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione (CID 118545521) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione is CC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1ccc(CC/C=C(\C)CCCC(C)C)cc1C2=O.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione?
The InChIKey is OEOKTVZPJPRBGW-DPCVLPDWSA-N. The full InChI is InChI=1S/C36H46O2/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/h11,15-16,19-24,26H,7-10,12-14,17-18H2,1-6H3/b27-15+,28-16+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione has a molecular weight of 510.76 g/mol, XLogP of 9.79, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione is sourced from PubChem (CID 118545521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).