1-dodecoxycoronene

C36H36O — CID 137441070

IUPAC1-dodecoxycoronene
SMILESCCCCCCCCCCCCOc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C36H36O/c1-2-3-4-5-6-7-8-9-10-11-22-37-30-23-28-19-18-26-15-13-24-12-14-25-16-17-27-20-21-29(30)36-34(27)32(25)31(24)33(26)35(28)36/h12-21,23H,2-11,22H2,1H3
InChIKeyKNLQBVLYMNQRDB-UHFFFAOYSA-N
MW484.68 g/mol
LogP11.22
Rot. Bonds12

About 1-dodecoxycoronene

1-dodecoxycoronene (PubChem CID 137441070) has the molecular formula C36H36O and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-dodecoxycoronene.

Molecular Properties

Compound Name1-dodecoxycoronene
PubChem CID137441070
Molecular FormulaC36H36O
Molecular Weight484.68 g/mol
Exact Mass484.28
IUPAC Name1-dodecoxycoronene
SMILESCCCCCCCCCCCCOc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C36H36O/c1-2-3-4-5-6-7-8-9-10-11-22-37-30-23-28-19-18-26-15-13-24-12-14-25-16-17-27-20-21-29(30)36-34(27)32(25)31(24)33(26)35(28)36/h12-21,23H,2-11,22H2,1H3
InChIKeyKNLQBVLYMNQRDB-UHFFFAOYSA-N
XLogP11.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-dodecoxycoronene 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

2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
tetradecyl coronene-1-carboxylate
CID 141183394
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxycoronene?
The IUPAC name of 1-dodecoxycoronene (CID 137441070) is 1-dodecoxycoronene.
What is the SMILES notation for 1-dodecoxycoronene?
The canonical SMILES for 1-dodecoxycoronene is CCCCCCCCCCCCOc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 1-dodecoxycoronene?
The InChIKey is KNLQBVLYMNQRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O/c1-2-3-4-5-6-7-8-9-10-11-22-37-30-23-28-19-18-26-15-13-24-12-14-25-16-17-27-20-21-29(30)36-34(27)32(25)31(24)33(26)35(28)36/h12-21,23H,2-11,22H2,1H3.
What are the key properties of 1-dodecoxycoronene?
1-dodecoxycoronene has a molecular weight of 484.68 g/mol, XLogP of 11.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxycoronene is sourced from PubChem (CID 137441070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).