2-methyl-9-pentylperoxyanthracene

C20H22O2 — CID 151061085

IUPAC2-methyl-9-pentylperoxyanthracene
SMILESCCCCCOOc1c2ccccc2cc2ccc(C)cc12
InChIInChI=1S/C20H22O2/c1-3-4-7-12-21-22-20-18-9-6-5-8-16(18)14-17-11-10-15(2)13-19(17)20/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
InChIKeyMGECRXGNTSGAJA-UHFFFAOYSA-N
MW294.39 g/mol
LogP5.80
Rot. Bonds6

About 2-methyl-9-pentylperoxyanthracene

2-methyl-9-pentylperoxyanthracene (PubChem CID 151061085) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-methyl-9-pentylperoxyanthracene.

Molecular Properties

Compound Name2-methyl-9-pentylperoxyanthracene
PubChem CID151061085
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name2-methyl-9-pentylperoxyanthracene
SMILESCCCCCOOc1c2ccccc2cc2ccc(C)cc12
InChIInChI=1S/C20H22O2/c1-3-4-7-12-21-22-20-18-9-6-5-8-16(18)14-17-11-10-15(2)13-19(17)20/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
InChIKeyMGECRXGNTSGAJA-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-methyl-9-pentylperoxyanthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,10-dihexadecoxy-2-methylanthracene
CID 139930329
heptane;phenanthrene
CID 157482146
N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine
CID 142283907
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 177405300
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
butane;2-methylanthracene
CID 90696557
butan-1-ol;2-methylanthracene
CID 157365265
azane;1-hexyl-7-methylnaphthalene
CID 174691158
1-nonoxyanthracene
CID 86193569
(2,4-dimethylphenyl)-(2-tetradecoxynaphthalen-1-yl)diazene
CID 177409908
2-methylnaphthalene;3-methyl-9-octylcarbazole
CID 167681483
4-anthracen-9-yloxybutan-1-amine
CID 14373236

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-pentylperoxyanthracene?
The IUPAC name of 2-methyl-9-pentylperoxyanthracene (CID 151061085) is 2-methyl-9-pentylperoxyanthracene.
What is the SMILES notation for 2-methyl-9-pentylperoxyanthracene?
The canonical SMILES for 2-methyl-9-pentylperoxyanthracene is CCCCCOOc1c2ccccc2cc2ccc(C)cc12.
What is the InChIKey of 2-methyl-9-pentylperoxyanthracene?
The InChIKey is MGECRXGNTSGAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-3-4-7-12-21-22-20-18-9-6-5-8-16(18)14-17-11-10-15(2)13-19(17)20/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3.
What are the key properties of 2-methyl-9-pentylperoxyanthracene?
2-methyl-9-pentylperoxyanthracene has a molecular weight of 294.39 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-pentylperoxyanthracene is sourced from PubChem (CID 151061085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).