2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione

C14H20O2 — CID 24974465

IUPAC2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
SMILESCC1=C(C)CC2C(=O)C(C)C(C)C(=O)C2C1
InChIInChI=1S/C14H20O2/c1-7-5-11-12(6-8(7)2)14(16)10(4)9(3)13(11)15/h9-12H,5-6H2,1-4H3
InChIKeyIHFXRSZDGOFEPS-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.77
Rot. Bonds

About 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione

2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione (PubChem CID 24974465) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
PubChem CID24974465
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
SMILESCC1=C(C)CC2C(=O)C(C)C(C)C(=O)C2C1
InChIInChI=1S/C14H20O2/c1-7-5-11-12(6-8(7)2)14(16)10(4)9(3)13(11)15/h9-12H,5-6H2,1-4H3
InChIKeyIHFXRSZDGOFEPS-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
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CID 102240987
(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98525501
(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2225697
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CID 91023883
9-methylbicyclo[5.2.0]nonan-8-one
CID 12721699
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
(7R)-7-methylbicyclo[3.2.0]hept-2-en-6-one
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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The IUPAC name of 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione (CID 24974465) is 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione.
What is the SMILES notation for 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The canonical SMILES for 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione is CC1=C(C)CC2C(=O)C(C)C(C)C(=O)C2C1.
What is the InChIKey of 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The InChIKey is IHFXRSZDGOFEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-7-5-11-12(6-8(7)2)14(16)10(4)9(3)13(11)15/h9-12H,5-6H2,1-4H3.
What are the key properties of 2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione has a molecular weight of 220.31 g/mol, XLogP of 2.77, 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-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione is sourced from PubChem (CID 24974465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).