6,7-didodecoxyanthracene-2,3-dione

C38H56O4 — CID 137441129

IUPAC6,7-didodecoxyanthracene-2,3-dione
SMILESCCCCCCCCCCCCOc1cc2cc3c(cc2cc1OCCCCCCCCCCCC)=CC(=O)C(=O)C=3
InChIInChI=1S/C38H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-37-29-33-25-31-27-35(39)36(40)28-32(31)26-34(33)30-38(37)42-24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyTZLDEBHUDYFWQM-UHFFFAOYSA-N
MW576.86 g/mol
LogP9.15
Rot. Bonds24

About 6,7-didodecoxyanthracene-2,3-dione

6,7-didodecoxyanthracene-2,3-dione (PubChem CID 137441129) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is 6,7-didodecoxyanthracene-2,3-dione.

Molecular Properties

Compound Name6,7-didodecoxyanthracene-2,3-dione
PubChem CID137441129
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Name6,7-didodecoxyanthracene-2,3-dione
SMILESCCCCCCCCCCCCOc1cc2cc3c(cc2cc1OCCCCCCCCCCCC)=CC(=O)C(=O)C=3
InChIInChI=1S/C38H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-37-29-33-25-31-27-35(39)36(40)28-32(31)26-34(33)30-38(37)42-24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyTZLDEBHUDYFWQM-UHFFFAOYSA-N
XLogP9.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6,7-didodecoxyanthracene-2,3-dione 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

(6,6-Dimethyl-2-oxo-4-propyl-8,10b-dihydropyrano[2,3-f]chromen-9-yl) propanoate
CID 91367053
(6,6-Dimethyl-2-oxo-4-propyl-8,10b-dihydropyrano[2,3-f]chromen-9-yl) 2,2-dimethylpropanoate
CID 91461242
5-Dodecoxyanthracene-2,3-dione
CID 137441020
(3-Dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate
CID 137441057
butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate
CID 144680811
[4-[4-[[4-[4-(2-Methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 155219774
2-(2-Methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde
CID 164598594
3-Hydroxy-8-[2-(2-methoxyethoxy)ethoxy]-1,2,9,10-tetrahydrobenzo[c]chromen-6-one
CID 170746187
2,6-Bis(tetradecoxymethyl)pyran-4-one
CID 176179185
2,6-Bis(hexadecoxymethyl)pyran-4-one
CID 176179198
8,9,18,19-Tetrakis-decoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
CID 10485827
4-Hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 13076771

Frequently Asked Questions

What is the IUPAC name of 6,7-didodecoxyanthracene-2,3-dione?
The IUPAC name of 6,7-didodecoxyanthracene-2,3-dione (CID 137441129) is 6,7-didodecoxyanthracene-2,3-dione.
What is the SMILES notation for 6,7-didodecoxyanthracene-2,3-dione?
The canonical SMILES for 6,7-didodecoxyanthracene-2,3-dione is CCCCCCCCCCCCOc1cc2cc3c(cc2cc1OCCCCCCCCCCCC)=CC(=O)C(=O)C=3.
What is the InChIKey of 6,7-didodecoxyanthracene-2,3-dione?
The InChIKey is TZLDEBHUDYFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-37-29-33-25-31-27-35(39)36(40)28-32(31)26-34(33)30-38(37)42-24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3.
What are the key properties of 6,7-didodecoxyanthracene-2,3-dione?
6,7-didodecoxyanthracene-2,3-dione has a molecular weight of 576.86 g/mol, XLogP of 9.15, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-didodecoxyanthracene-2,3-dione is sourced from PubChem (CID 137441129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).