1,5-di(pentadecoxy)anthracene-9,10-dione

C44H68O4 — CID 132915778

IUPAC1,5-di(pentadecoxy)anthracene-9,10-dione
SMILESCCCCCCCCCCCCCCCOc1cccc2c1C(=O)c1cccc(OCCCCCCCCCCCCCCC)c1C2=O
InChIInChI=1S/C44H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-47-39-33-29-31-37-41(39)43(45)38-32-30-34-40(42(38)44(37)46)48-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-34H,3-28,35-36H2,1-2H3
InChIKeyDOSMVIQBGKFPQG-UHFFFAOYSA-N
MW661.02 g/mol
LogP13.40
Rot. Bonds30

About 1,5-di(pentadecoxy)anthracene-9,10-dione

1,5-di(pentadecoxy)anthracene-9,10-dione (PubChem CID 132915778) has the molecular formula C44H68O4 and a molecular weight of 661.02 g/mol. Its IUPAC name is 1,5-di(pentadecoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-di(pentadecoxy)anthracene-9,10-dione
PubChem CID132915778
Molecular FormulaC44H68O4
Molecular Weight661.02 g/mol
Exact Mass660.51
IUPAC Name1,5-di(pentadecoxy)anthracene-9,10-dione
SMILESCCCCCCCCCCCCCCCOc1cccc2c1C(=O)c1cccc(OCCCCCCCCCCCCCCC)c1C2=O
InChIInChI=1S/C44H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-47-39-33-29-31-37-41(39)43(45)38-32-30-34-40(42(38)44(37)46)48-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-34H,3-28,35-36H2,1-2H3
InChIKeyDOSMVIQBGKFPQG-UHFFFAOYSA-N
XLogP13.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
1-heptoxy-2,3-diphenylbenzene
CID 91223664
5-butoxynaphthalene-1,4-dione
CID 15194033
1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]anthracene-9,10-dione
CID 100997367
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
N'-[2-(9,10-dioxoanthracen-1-yl)oxyacetyl]hexanehydrazide
CID 102264049

Frequently Asked Questions

What is the IUPAC name of 1,5-di(pentadecoxy)anthracene-9,10-dione?
The IUPAC name of 1,5-di(pentadecoxy)anthracene-9,10-dione (CID 132915778) is 1,5-di(pentadecoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,5-di(pentadecoxy)anthracene-9,10-dione?
The canonical SMILES for 1,5-di(pentadecoxy)anthracene-9,10-dione is CCCCCCCCCCCCCCCOc1cccc2c1C(=O)c1cccc(OCCCCCCCCCCCCCCC)c1C2=O.
What is the InChIKey of 1,5-di(pentadecoxy)anthracene-9,10-dione?
The InChIKey is DOSMVIQBGKFPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-47-39-33-29-31-37-41(39)43(45)38-32-30-34-40(42(38)44(37)46)48-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-34H,3-28,35-36H2,1-2H3.
What are the key properties of 1,5-di(pentadecoxy)anthracene-9,10-dione?
1,5-di(pentadecoxy)anthracene-9,10-dione has a molecular weight of 661.02 g/mol, XLogP of 13.40, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(pentadecoxy)anthracene-9,10-dione is sourced from PubChem (CID 132915778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).