2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

C18H20O2 — CID 146681516

IUPAC2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C(C)CC2C(=O)c3cc(C)c(C)cc3C(=O)C2C1
InChIInChI=1S/C18H20O2/c1-9-5-13-14(6-10(9)2)18(20)16-8-12(4)11(3)7-15(16)17(13)19/h5-6,15-16H,7-8H2,1-4H3
InChIKeyYUSKDKDKOFIOTI-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.05
Rot. Bonds

About 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (PubChem CID 146681516) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
PubChem CID146681516
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C(C)CC2C(=O)c3cc(C)c(C)cc3C(=O)C2C1
InChIInChI=1S/C18H20O2/c1-9-5-13-14(6-10(9)2)18(20)16-8-12(4)11(3)7-15(16)17(13)19/h5-6,15-16H,7-8H2,1-4H3
InChIKeyYUSKDKDKOFIOTI-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.05
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 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (CID 146681516) is 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is CC1=C(C)CC2C(=O)c3cc(C)c(C)cc3C(=O)C2C1.
What is the InChIKey of 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is YUSKDKDKOFIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-9-5-13-14(6-10(9)2)18(20)16-8-12(4)11(3)7-15(16)17(13)19/h5-6,15-16H,7-8H2,1-4H3.
What are the key properties of 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 268.36 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 146681516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).