2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione

C9H12O4 — CID 121387263

IUPAC2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C)CC1=O
InChIInChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h5H,4H2,1-3H3
InChIKeyQQFGJNSKWXRPJD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione

2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione (PubChem CID 121387263) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
PubChem CID121387263
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C)CC1=O
InChIInChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h5H,4H2,1-3H3
InChIKeyQQFGJNSKWXRPJD-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
CID 38935
CID 9991775
CID 9991775
2-Methoxy-6-(1-methyl-2-oxopropyl) benzoquinone
CID 3025886
(5R,6R)-2,3-dimethoxy-5,6-dimethylcyclohex-2-ene-1,4-dione
CID 155859146
2,3-Dimethoxy-5,6-dimethylcyclohex-2-ene-1,4-dione
CID 12310244
CID 11218355
CID 11218355
Malbranicin
CID 21149987
2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 163065511
2-Cyclopenten-1-one, 2-methoxy-3,5-dimethyl-
CID 112172
3-Methoxy-5-methylcyclohex-2-en-1-one
CID 12641265
Methoxy-5-methylcyclohex-2-enone
CID 129652246
3-Methoxy-6-methylcyclohex-2-en-1-one
CID 10558702

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione (CID 121387263) is 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione is COC1=C(OC)C(=O)C(C)CC1=O.
What is the InChIKey of 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
The InChIKey is QQFGJNSKWXRPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h5H,4H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 121387263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).