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

C31H40O2 — CID 118545574

IUPAC2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
SMILESCC(C)=CCCc1ccc2c(O)c3ccc(CCCC(C)CCC=C(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/h9-10,15-20,23,32-33H,6-8,11-14H2,1-5H3
InChIKeySDKQVBUUSGZVCP-UHFFFAOYSA-N
MW444.66 g/mol
LogP9.01
Rot. Bonds10

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

2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol (PubChem CID 118545574) has the molecular formula C31H40O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol.

Molecular Properties

Compound Name2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
PubChem CID118545574
Molecular FormulaC31H40O2
Molecular Weight444.66 g/mol
Exact Mass444.30
IUPAC Name2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
SMILESCC(C)=CCCc1ccc2c(O)c3ccc(CCCC(C)CCC=C(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/h9-10,15-20,23,32-33H,6-8,11-14H2,1-5H3
InChIKeySDKQVBUUSGZVCP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
The IUPAC name of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol (CID 118545574) is 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol.
What is the SMILES notation for 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
The canonical SMILES for 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol is CC(C)=CCCc1ccc2c(O)c3ccc(CCCC(C)CCC=C(C)C)cc3c(O)c2c1.
What is the InChIKey of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
The InChIKey is SDKQVBUUSGZVCP-UHFFFAOYSA-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/h9-10,15-20,23,32-33H,6-8,11-14H2,1-5H3.
What are the key properties of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol?
2-(4,8-dimethylnon-7-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-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol is sourced from PubChem (CID 118545574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).