4-methoxycyclohex-4-ene-1,3-dione

C7H8O3 — CID 150693794

IUPAC4-methoxycyclohex-4-ene-1,3-dione
SMILESCOC1=CCC(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h3H,2,4H2,1H3
InChIKeyJKKXIYLKSZNNNH-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.45
Rot. Bonds1

About 4-methoxycyclohex-4-ene-1,3-dione

4-methoxycyclohex-4-ene-1,3-dione (PubChem CID 150693794) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-methoxycyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methoxycyclohex-4-ene-1,3-dione
PubChem CID150693794
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4-methoxycyclohex-4-ene-1,3-dione
SMILESCOC1=CCC(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h3H,2,4H2,1H3
InChIKeyJKKXIYLKSZNNNH-UHFFFAOYSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxycyclohex-2-en-1-one
CID 121598
2-Methoxy-2-cyclopentene-1-one
CID 11768535
2-Methoxy-6-propylcyclohexa-2,5-diene-1,4-dione
CID 3084231
2,3-Dimethoxy-5-propylcyclohexa-2,5-diene-1,4-dione
CID 12451938
2-Methoxycyclohex-2-en-1-one
CID 12496237
2-Methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione
CID 19710569
Methoxy-5-methylcyclohex-2-enone
CID 129652246
4-Methoxy-5-methyl-4-cyclopenten-1,3-dione
CID 23571
2-(2-Methylpropoxy)cyclohex-2-en-1-one
CID 12858355
2-Propoxycyclohex-2-en-1-one
CID 13678104
4,4-Difluoro-2-methoxycyclohex-2-en-1-one
CID 165441539
2-Methoxycyclohex-2-ene-1,4-dione
CID 5314324

Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohex-4-ene-1,3-dione?
The IUPAC name of 4-methoxycyclohex-4-ene-1,3-dione (CID 150693794) is 4-methoxycyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-methoxycyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-methoxycyclohex-4-ene-1,3-dione is COC1=CCC(=O)CC1=O.
What is the InChIKey of 4-methoxycyclohex-4-ene-1,3-dione?
The InChIKey is JKKXIYLKSZNNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h3H,2,4H2,1H3.
What are the key properties of 4-methoxycyclohex-4-ene-1,3-dione?
4-methoxycyclohex-4-ene-1,3-dione has a molecular weight of 140.14 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohex-4-ene-1,3-dione is sourced from PubChem (CID 150693794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).