1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone

C18H20O4 — CID 57353248

IUPAC1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
SMILESO=C1C2=C(C(=O)C3CCCCC13)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C18H20O4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)17(21)11-7-3-4-8-12(11)18(14)22/h9-12H,1-8H2
InChIKeyZQDNWKCAQPMOHR-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.20
Rot. Bonds

About 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone

1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone (PubChem CID 57353248) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone.

Molecular Properties

Compound Name1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
PubChem CID57353248
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
SMILESO=C1C2=C(C(=O)C3CCCCC13)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C18H20O4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)17(21)11-7-3-4-8-12(11)18(14)22/h9-12H,1-8H2
InChIKeyZQDNWKCAQPMOHR-UHFFFAOYSA-N
XLogP2.20
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone?
The IUPAC name of 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone (CID 57353248) is 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone.
What is the SMILES notation for 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone?
The canonical SMILES for 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone is O=C1C2=C(C(=O)C3CCCCC13)C(=O)C1CCCCC1C2=O.
What is the InChIKey of 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone?
The InChIKey is ZQDNWKCAQPMOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)17(21)11-7-3-4-8-12(11)18(14)22/h9-12H,1-8H2.
What are the key properties of 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone?
1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone has a molecular weight of 300.35 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone is sourced from PubChem (CID 57353248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).