6,6-dimethylcyclohex-3-ene-1,2-dione

C8H10O2 — CID 642509

IUPAC6,6-dimethylcyclohex-3-ene-1,2-dione
SMILESCC1(C)CC=CC(=O)C1=O
InChIInChI=1S/C8H10O2/c1-8(2)5-3-4-6(9)7(8)10/h3-4H,5H2,1-2H3
InChIKeyLSJQAPXIUTXOPX-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.11
Rot. Bonds

About 6,6-dimethylcyclohex-3-ene-1,2-dione

6,6-dimethylcyclohex-3-ene-1,2-dione (PubChem CID 642509) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 6,6-dimethylcyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name6,6-dimethylcyclohex-3-ene-1,2-dione
PubChem CID642509
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name6,6-dimethylcyclohex-3-ene-1,2-dione
SMILESCC1(C)CC=CC(=O)C1=O
InChIInChI=1S/C8H10O2/c1-8(2)5-3-4-6(9)7(8)10/h3-4H,5H2,1-2H3
InChIKeyLSJQAPXIUTXOPX-UHFFFAOYSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.11
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'}

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Related Compounds

Carvone, (+)-
CID 16724
Isophorone
CID 6544
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
beta-Damascenone
CID 5366074
Ketoisophorone
CID 62374
tert-Butyl-1,4-benzoquinone
CID 19211
Delta-Damascone
CID 5365916
2,5-Di-tert-butylbenzoquinone
CID 17161
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077
Damascenone
CID 62775
3,5-Di-tert-butyl-1,2-benzoquinone
CID 76915

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylcyclohex-3-ene-1,2-dione?
The IUPAC name of 6,6-dimethylcyclohex-3-ene-1,2-dione (CID 642509) is 6,6-dimethylcyclohex-3-ene-1,2-dione.
What is the SMILES notation for 6,6-dimethylcyclohex-3-ene-1,2-dione?
The canonical SMILES for 6,6-dimethylcyclohex-3-ene-1,2-dione is CC1(C)CC=CC(=O)C1=O.
What is the InChIKey of 6,6-dimethylcyclohex-3-ene-1,2-dione?
The InChIKey is LSJQAPXIUTXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8(2)5-3-4-6(9)7(8)10/h3-4H,5H2,1-2H3.
What are the key properties of 6,6-dimethylcyclohex-3-ene-1,2-dione?
6,6-dimethylcyclohex-3-ene-1,2-dione has a molecular weight of 138.17 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylcyclohex-3-ene-1,2-dione is sourced from PubChem (CID 642509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).