2,5-dimethoxycyclohexane-1,4-dione

C8H12O4 — CID 167650073

IUPAC2,5-dimethoxycyclohexane-1,4-dione
SMILESCOC1CC(=O)C(OC)CC1=O
InChIInChI=1S/C8H12O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h7-8H,3-4H2,1-2H3
InChIKeyQLGCLSBTUYKBNM-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.05
Rot. Bonds2

About 2,5-dimethoxycyclohexane-1,4-dione

2,5-dimethoxycyclohexane-1,4-dione (PubChem CID 167650073) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,5-dimethoxycyclohexane-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxycyclohexane-1,4-dione
PubChem CID167650073
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,5-dimethoxycyclohexane-1,4-dione
SMILESCOC1CC(=O)C(OC)CC1=O
InChIInChI=1S/C8H12O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h7-8H,3-4H2,1-2H3
InChIKeyQLGCLSBTUYKBNM-UHFFFAOYSA-N
XLogP-0.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxycyclohexane-1,4-dione?
The IUPAC name of 2,5-dimethoxycyclohexane-1,4-dione (CID 167650073) is 2,5-dimethoxycyclohexane-1,4-dione.
What is the SMILES notation for 2,5-dimethoxycyclohexane-1,4-dione?
The canonical SMILES for 2,5-dimethoxycyclohexane-1,4-dione is COC1CC(=O)C(OC)CC1=O.
What is the InChIKey of 2,5-dimethoxycyclohexane-1,4-dione?
The InChIKey is QLGCLSBTUYKBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h7-8H,3-4H2,1-2H3.
What are the key properties of 2,5-dimethoxycyclohexane-1,4-dione?
2,5-dimethoxycyclohexane-1,4-dione has a molecular weight of 172.18 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxycyclohexane-1,4-dione is sourced from PubChem (CID 167650073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).