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

C31H38O2 — CID 118545562

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1cc(CCCC(C)C)ccc1C2=O
InChIInChI=1S/C31H38O2/c1-21(2)9-6-11-23(5)12-8-14-25-16-18-27-29(20-25)31(33)28-19-24(13-7-10-22(3)4)15-17-26(28)30(27)32/h9,12,15-20,22H,6-8,10-11,13-14H2,1-5H3/b23-12+
InChIKeyRGKBJDFLHIGABW-FSJBWODESA-N
MW442.64 g/mol
LogP8.07
Rot. Bonds10

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

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione (PubChem CID 118545562) has the molecular formula C31H38O2 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
PubChem CID118545562
Molecular FormulaC31H38O2
Molecular Weight442.64 g/mol
Exact Mass442.29
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1cc(CCCC(C)C)ccc1C2=O
InChIInChI=1S/C31H38O2/c1-21(2)9-6-11-23(5)12-8-14-25-16-18-27-29(20-25)31(33)28-19-24(13-7-10-22(3)4)15-17-26(28)30(27)32/h9,12,15-20,22H,6-8,10-11,13-14H2,1-5H3/b23-12+
InChIKeyRGKBJDFLHIGABW-FSJBWODESA-N
XLogP8.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 58.07
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-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
CID 118545521
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 71042452
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
2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione
CID 134297767
[6-(4-methylpentyl)-1,4-dioxonaphthalen-2-yl] acetate
CID 11808737
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol
CID 123773215
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione (CID 118545562) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione is CC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1cc(CCCC(C)C)ccc1C2=O.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione?
The InChIKey is RGKBJDFLHIGABW-FSJBWODESA-N. The full InChI is InChI=1S/C31H38O2/c1-21(2)9-6-11-23(5)12-8-14-25-16-18-27-29(20-25)31(33)28-19-24(13-7-10-22(3)4)15-17-26(28)30(27)32/h9,12,15-20,22H,6-8,10-11,13-14H2,1-5H3/b23-12+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione has a molecular weight of 442.64 g/mol, XLogP of 8.07, 10 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]-7-(4-methylpentyl)anthracene-9,10-dione is sourced from PubChem (CID 118545562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).