5-methoxycyclohexane-1,3-dione

C7H10O3 — CID 139972394

IUPAC5-methoxycyclohexane-1,3-dione
SMILESCOC1CC(=O)CC(=O)C1
InChIInChI=1S/C7H10O3/c1-10-7-3-5(8)2-6(9)4-7/h7H,2-4H2,1H3
InChIKeyLXMNCLZWDAKQCN-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.32
Rot. Bonds1

About 5-methoxycyclohexane-1,3-dione

5-methoxycyclohexane-1,3-dione (PubChem CID 139972394) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 5-methoxycyclohexane-1,3-dione.

Molecular Properties

Compound Name5-methoxycyclohexane-1,3-dione
PubChem CID139972394
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name5-methoxycyclohexane-1,3-dione
SMILESCOC1CC(=O)CC(=O)C1
InChIInChI=1S/C7H10O3/c1-10-7-3-5(8)2-6(9)4-7/h7H,2-4H2,1H3
InChIKeyLXMNCLZWDAKQCN-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

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxycyclohexan-1-one
CID 534824
5-Hydroxycyclohexane-1,3-dione
CID 15373771
3-Propoxycyclohexan-1-one
CID 21859248
5-(Fluoromethoxy)cyclohexane-1,3-dione
CID 145831908
4-Methoxycyclohexane-1,2-dione
CID 91366124
CID 164667516
CID 164667516
CID 164667517
CID 164667517
CID 164667518
CID 164667518
3-Ethoxycyclohexan-1-one
CID 14493652
3-Pentoxycyclohexan-1-one
CID 19436610
3-Butoxycyclohexan-1-one
CID 20257746
(3,5-Dioxocyclohexyl) formate
CID 57228001

Frequently Asked Questions

What is the IUPAC name of 5-methoxycyclohexane-1,3-dione?
The IUPAC name of 5-methoxycyclohexane-1,3-dione (CID 139972394) is 5-methoxycyclohexane-1,3-dione.
What is the SMILES notation for 5-methoxycyclohexane-1,3-dione?
The canonical SMILES for 5-methoxycyclohexane-1,3-dione is COC1CC(=O)CC(=O)C1.
What is the InChIKey of 5-methoxycyclohexane-1,3-dione?
The InChIKey is LXMNCLZWDAKQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-10-7-3-5(8)2-6(9)4-7/h7H,2-4H2,1H3.
What are the key properties of 5-methoxycyclohexane-1,3-dione?
5-methoxycyclohexane-1,3-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 5-methoxycyclohexane-1,3-dione is sourced from PubChem (CID 139972394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).