2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol

C36H52O2 — CID 123174361

IUPAC2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol
SMILESCCCC(C)Oc1c2ccc(CCCC(C)C)cc2c(O)c2cc(CCCC(C)CCC=C(C)C)ccc12
InChIInChI=1S/C36H52O2/c1-8-12-28(7)38-36-31-21-19-29(17-10-14-26(4)5)23-33(31)35(37)34-24-30(20-22-32(34)36)18-11-16-27(6)15-9-13-25(2)3/h13,19-24,26-28,37H,8-12,14-18H2,1-7H3
InChIKeyLLVBPMBOHGZLLY-UHFFFAOYSA-N
MW516.81 g/mol
LogP10.95
Rot. Bonds15

About 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol

2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol (PubChem CID 123174361) has the molecular formula C36H52O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol.

Molecular Properties

Compound Name2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol
PubChem CID123174361
Molecular FormulaC36H52O2
Molecular Weight516.81 g/mol
Exact Mass516.40
IUPAC Name2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol
SMILESCCCC(C)Oc1c2ccc(CCCC(C)C)cc2c(O)c2cc(CCCC(C)CCC=C(C)C)ccc12
InChIInChI=1S/C36H52O2/c1-8-12-28(7)38-36-31-21-19-29(17-10-14-26(4)5)23-33(31)35(37)34-24-30(20-22-32(34)36)18-11-16-27(6)15-9-13-25(2)3/h13,19-24,26-28,37H,8-12,14-18H2,1-7H3
InChIKeyLLVBPMBOHGZLLY-UHFFFAOYSA-N
XLogP10.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545574
2-(4,8-dimethylnon-3-enyl)-6-(4,8-dimethylnon-7-enyl)anthracene-9,10-diol
CID 123850920
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]-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545812
2-(4-methylpentyl)anthracene-9,10-diol
CID 86254465
2,6,10-trimethylundec-2-ene
CID 14805750
[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate
CID 54312651
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
2,6,10,13-tetramethyltetradec-2-ene
CID 58292520
2,6-dimethyl-10-(trideuteriomethyl)dodec-2-ene
CID 11252860
7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone
CID 59773760
2,7-dimethyldec-2-ene
CID 123304905

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol?
The IUPAC name of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol (CID 123174361) is 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol.
What is the SMILES notation for 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol?
The canonical SMILES for 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol is CCCC(C)Oc1c2ccc(CCCC(C)C)cc2c(O)c2cc(CCCC(C)CCC=C(C)C)ccc12.
What is the InChIKey of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol?
The InChIKey is LLVBPMBOHGZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O2/c1-8-12-28(7)38-36-31-21-19-29(17-10-14-26(4)5)23-33(31)35(37)34-24-30(20-22-32(34)36)18-11-16-27(6)15-9-13-25(2)3/h13,19-24,26-28,37H,8-12,14-18H2,1-7H3.
What are the key properties of 2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol?
2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol has a molecular weight of 516.81 g/mol, XLogP of 10.95, 15 rotatable bonds, 1 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-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol is sourced from PubChem (CID 123174361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).