5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione

C20H18O2 — CID 123935194

IUPAC5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione
SMILESCC1=C(C2=CC=C3C(=O)C(=O)C4=CC=CC2C43)C(C)CC=C1
InChIInChI=1S/C20H18O2/c1-11-5-3-6-12(2)17(11)14-9-10-16-18-13(14)7-4-8-15(18)19(21)20(16)22/h3-5,7-10,12-13,18H,6H2,1-2H3
InChIKeyYYYRAHZCYQTFAN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.65
Rot. Bonds1

About 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione

5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione (PubChem CID 123935194) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione.

Molecular Properties

Compound Name5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione
PubChem CID123935194
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione
SMILESCC1=C(C2=CC=C3C(=O)C(=O)C4=CC=CC2C43)C(C)CC=C1
InChIInChI=1S/C20H18O2/c1-11-5-3-6-12(2)17(11)14-9-10-16-18-13(14)7-4-8-15(18)19(21)20(16)22/h3-5,7-10,12-13,18H,6H2,1-2H3
InChIKeyYYYRAHZCYQTFAN-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione?
The IUPAC name of 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione (CID 123935194) is 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione.
What is the SMILES notation for 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione?
The canonical SMILES for 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione is CC1=C(C2=CC=C3C(=O)C(=O)C4=CC=CC2C43)C(C)CC=C1.
What is the InChIKey of 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione?
The InChIKey is YYYRAHZCYQTFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-11-5-3-6-12(2)17(11)14-9-10-16-18-13(14)7-4-8-15(18)19(21)20(16)22/h3-5,7-10,12-13,18H,6H2,1-2H3.
What are the key properties of 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione?
5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione has a molecular weight of 290.36 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-5a,8b-dihydroacenaphthylene-1,2-dione is sourced from PubChem (CID 123935194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).