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

C36H48O2 — CID 118545651

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1cc(CCCC(C)CCCC(C)C)ccc1C2=O
InChIInChI=1S/C36H48O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)36(38)34-24-30(20-22-32(34)35(31)37)18-10-16-28(6)14-8-12-26(3)4/h11,15,19-24,26,28H,7-10,12-14,16-18H2,1-6H3/b27-15+
InChIKeyGPAHKXYOFOPSPT-JFLMPSFJSA-N
MW512.78 g/mol
LogP9.87
Rot. Bonds14

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

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione (PubChem CID 118545651) has the molecular formula C36H48O2 and a molecular weight of 512.78 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
PubChem CID118545651
Molecular FormulaC36H48O2
Molecular Weight512.78 g/mol
Exact Mass512.37
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1cc(CCCC(C)CCCC(C)C)ccc1C2=O
InChIInChI=1S/C36H48O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)36(38)34-24-30(20-22-32(34)35(31)37)18-10-16-28(6)14-8-12-26(3)4/h11,15,19-24,26,28H,7-10,12-14,16-18H2,1-6H3/b27-15+
InChIKeyGPAHKXYOFOPSPT-JFLMPSFJSA-N
XLogP9.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 59.87
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'}

Analyze 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione with MolForge

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Launch Full Analysis

Related Compounds

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
2,6-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-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione
CID 134297767
2-(4,8-dimethylnon-3-enyl)-6-(4,8-dimethylnon-7-enyl)anthracene-9,10-diol
CID 123850920
2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545812
methanol;3,7,11-trimethyldodecan-1-ol;(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 162032008
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
acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane
CID 173130176
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
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione (CID 118545651) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione is CC(C)=CCC/C(C)=C/CCc1ccc2c(c1)C(=O)c1cc(CCCC(C)CCCC(C)C)ccc1C2=O.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione?
The InChIKey is GPAHKXYOFOPSPT-JFLMPSFJSA-N. The full InChI is InChI=1S/C36H48O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)36(38)34-24-30(20-22-32(34)35(31)37)18-10-16-28(6)14-8-12-26(3)4/h11,15,19-24,26,28H,7-10,12-14,16-18H2,1-6H3/b27-15+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione has a molecular weight of 512.78 g/mol, XLogP of 9.87, 14 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-(4,8-dimethylnonyl)anthracene-9,10-dione is sourced from PubChem (CID 118545651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).