2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C12H14O2 — CID 595658

IUPAC2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)C2CC=CCC2(C)C1=O
InChIInChI=1S/C12H14O2/c1-8-7-10(13)9-5-3-4-6-12(9,2)11(8)14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyINRDESJAFOIGDM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.06
Rot. Bonds

About 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 595658) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID595658
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)C2CC=CCC2(C)C1=O
InChIInChI=1S/C12H14O2/c1-8-7-10(13)9-5-3-4-6-12(9,2)11(8)14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyINRDESJAFOIGDM-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 595658) is 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is CC1=CC(=O)C2CC=CCC2(C)C1=O.
What is the InChIKey of 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is INRDESJAFOIGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-8-7-10(13)9-5-3-4-6-12(9,2)11(8)14/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 190.24 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 595658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).