2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione

C28H36O2 — CID 134297767

IUPAC2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione
SMILESCCCc1ccc2c(c1)C(=O)c1cc(CCCC(C)CCCC(C)C)ccc1C2=O
InChIInChI=1S/C28H36O2/c1-5-8-21-13-15-23-25(17-21)28(30)26-18-22(14-16-24(26)27(23)29)12-7-11-20(4)10-6-9-19(2)3/h13-20H,5-12H2,1-4H3
InChIKeyHIMLAVCQZXZCQU-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.20
Rot. Bonds10

About 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione

2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione (PubChem CID 134297767) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione
PubChem CID134297767
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione
SMILESCCCc1ccc2c(c1)C(=O)c1cc(CCCC(C)CCCC(C)C)ccc1C2=O
InChIInChI=1S/C28H36O2/c1-5-8-21-13-15-23-25(17-21)28(30)26-18-22(14-16-24(26)27(23)29)12-7-11-20(4)10-6-9-19(2)3/h13-20H,5-12H2,1-4H3
InChIKeyHIMLAVCQZXZCQU-UHFFFAOYSA-N
XLogP7.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
2-propylanthracene-9,10-dione
CID 22643716
2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione
CID 71423033
2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
CID 86035639
2-methyl-7-propylanthracene-9,10-dione
CID 118026365
2-(ethylamino)-6-(4-methylpentyl)naphthalene-1,4-dione
CID 86035771
2-octylanthracene-9,10-dione
CID 141254876
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
CID 118545562
2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione
CID 134293365
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977
2,6-diethylanthracene-9,10-dione
CID 130464580
2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
CID 86035761

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione?
The IUPAC name of 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione (CID 134297767) is 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione.
What is the SMILES notation for 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione?
The canonical SMILES for 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione is CCCc1ccc2c(c1)C(=O)c1cc(CCCC(C)CCCC(C)C)ccc1C2=O.
What is the InChIKey of 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione?
The InChIKey is HIMLAVCQZXZCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-5-8-21-13-15-23-25(17-21)28(30)26-18-22(14-16-24(26)27(23)29)12-7-11-20(4)10-6-9-19(2)3/h13-20H,5-12H2,1-4H3.
What are the key properties of 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione?
2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione has a molecular weight of 404.59 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione is sourced from PubChem (CID 134297767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).