2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol

C31H40O2 — CID 118545812

IUPAC2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol
SMILESCC(C)=CCCc1ccc2c(O)c3ccc(CC/C=C(\C)CCCC(C)C)cc3c(O)c2c1
InChIInChI=1S/C31H40O2/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/h10,12,15-21,32-33H,6-9,11,13-14H2,1-5H3/b23-12+
InChIKeyACPZCNZMIXADPJ-FSJBWODESA-N
MW444.66 g/mol
LogP9.01
Rot. Bonds10

About 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol

2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol (PubChem CID 118545812) has the molecular formula C31H40O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol.

Molecular Properties

Compound Name2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol
PubChem CID118545812
Molecular FormulaC31H40O2
Molecular Weight444.66 g/mol
Exact Mass444.30
IUPAC Name2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol
SMILESCC(C)=CCCc1ccc2c(O)c3ccc(CC/C=C(\C)CCCC(C)C)cc3c(O)c2c1
InChIInChI=1S/C31H40O2/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/h10,12,15-21,32-33H,6-9,11,13-14H2,1-5H3/b23-12+
InChIKeyACPZCNZMIXADPJ-FSJBWODESA-N
XLogP9.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,8-dimethylnon-3-enyl)-6-(4,8-dimethylnon-7-enyl)anthracene-9,10-diol
CID 123850920
2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545574
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
CID 118545521
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
2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol
CID 134297771
2-(4-methylpentyl)anthracene-9,10-diol
CID 86254465
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
CID 118545562
2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol
CID 123174361
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
The IUPAC name of 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol (CID 118545812) is 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol.
What is the SMILES notation for 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
The canonical SMILES for 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol is CC(C)=CCCc1ccc2c(O)c3ccc(CC/C=C(\C)CCCC(C)C)cc3c(O)c2c1.
What is the InChIKey of 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
The InChIKey is ACPZCNZMIXADPJ-FSJBWODESA-N. The full InChI is InChI=1S/C31H40O2/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/h10,12,15-21,32-33H,6-9,11,13-14H2,1-5H3/b23-12+.
What are the key properties of 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol has a molecular weight of 444.66 g/mol, XLogP of 9.01, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol is sourced from PubChem (CID 118545812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).