2-methoxycyclohexane-1,4-dione

C7H10O3 — CID 154370345

IUPAC2-methoxycyclohexane-1,4-dione
SMILESCOC1CC(=O)CCC1=O
InChIInChI=1S/C7H10O3/c1-10-7-4-5(8)2-3-6(7)9/h7H,2-4H2,1H3
InChIKeyWSOMCCITIUTRNK-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.32
Rot. Bonds1

About 2-methoxycyclohexane-1,4-dione

2-methoxycyclohexane-1,4-dione (PubChem CID 154370345) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-methoxycyclohexane-1,4-dione.

Molecular Properties

Compound Name2-methoxycyclohexane-1,4-dione
PubChem CID154370345
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2-methoxycyclohexane-1,4-dione
SMILESCOC1CC(=O)CCC1=O
InChIInChI=1S/C7H10O3/c1-10-7-4-5(8)2-3-6(7)9/h7H,2-4H2,1H3
InChIKeyWSOMCCITIUTRNK-UHFFFAOYSA-N
XLogP0.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycyclohexane-1,4-dione?
The IUPAC name of 2-methoxycyclohexane-1,4-dione (CID 154370345) is 2-methoxycyclohexane-1,4-dione.
What is the SMILES notation for 2-methoxycyclohexane-1,4-dione?
The canonical SMILES for 2-methoxycyclohexane-1,4-dione is COC1CC(=O)CCC1=O.
What is the InChIKey of 2-methoxycyclohexane-1,4-dione?
The InChIKey is WSOMCCITIUTRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-10-7-4-5(8)2-3-6(7)9/h7H,2-4H2,1H3.
What are the key properties of 2-methoxycyclohexane-1,4-dione?
2-methoxycyclohexane-1,4-dione has a molecular weight of 142.15 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycyclohexane-1,4-dione is sourced from PubChem (CID 154370345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).