2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol

C32H46O2 — CID 134297771

IUPAC2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol
SMILESC/C(=C\CCC1(C)C=Cc2c(c(O)c3ccc(CCCC(C)C)cc3c2O)C1)CCCC(C)C
InChIInChI=1S/C32H46O2/c1-22(2)10-7-12-24(5)13-9-18-32(6)19-17-27-29(21-32)31(34)26-16-15-25(14-8-11-23(3)4)20-28(26)30(27)33/h13,15-17,19-20,22-23,33-34H,7-12,14,18,21H2,1-6H3/b24-13+
InChIKeyVUOFQMUCVOUTPW-ZMOGYAJESA-N
MW462.72 g/mol
LogP9.36
Rot. Bonds11

About 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol

2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol (PubChem CID 134297771) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol.

Molecular Properties

Compound Name2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol
PubChem CID134297771
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol
SMILESC/C(=C\CCC1(C)C=Cc2c(c(O)c3ccc(CCCC(C)C)cc3c2O)C1)CCCC(C)C
InChIInChI=1S/C32H46O2/c1-22(2)10-7-12-24(5)13-9-18-32(6)19-17-27-29(21-32)31(34)26-16-15-25(14-8-11-23(3)4)20-28(26)30(27)33/h13,15-17,19-20,22-23,33-34H,7-12,14,18,21H2,1-6H3/b24-13+
InChIKeyVUOFQMUCVOUTPW-ZMOGYAJESA-N
XLogP9.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.36
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'}

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Related Compounds

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-(4-methylpentyl)anthracene-9,10-diol
CID 86254465
2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545574
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
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
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-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol
CID 123174361
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
CID 90239417
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
CID 90238999

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol?
The IUPAC name of 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol (CID 134297771) is 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol.
What is the SMILES notation for 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol?
The canonical SMILES for 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol is C/C(=C\CCC1(C)C=Cc2c(c(O)c3ccc(CCCC(C)C)cc3c2O)C1)CCCC(C)C.
What is the InChIKey of 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol?
The InChIKey is VUOFQMUCVOUTPW-ZMOGYAJESA-N. The full InChI is InChI=1S/C32H46O2/c1-22(2)10-7-12-24(5)13-9-18-32(6)19-17-27-29(21-32)31(34)26-16-15-25(14-8-11-23(3)4)20-28(26)30(27)33/h13,15-17,19-20,22-23,33-34H,7-12,14,18,21H2,1-6H3/b24-13+.
What are the key properties of 2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol?
2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol has a molecular weight of 462.72 g/mol, XLogP of 9.36, 11 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]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol is sourced from PubChem (CID 134297771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).