2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

C16H16O2 — CID 614549

IUPAC2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C(C)CC2C(=O)c3ccccc3C(=O)C2C1
InChIInChI=1S/C16H16O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-6,13-14H,7-8H2,1-2H3
InChIKeyYFXCHAUHDMOLPI-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.43
Rot. Bonds

About 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (PubChem CID 614549) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
PubChem CID614549
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C(C)CC2C(=O)c3ccccc3C(=O)C2C1
InChIInChI=1S/C16H16O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-6,13-14H,7-8H2,1-2H3
InChIKeyYFXCHAUHDMOLPI-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (CID 614549) is 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is CC1=C(C)CC2C(=O)c3ccccc3C(=O)C2C1.
What is the InChIKey of 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is YFXCHAUHDMOLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-6,13-14H,7-8H2,1-2H3.
What are the key properties of 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 240.30 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).