(3,5-dioxocyclohexyl) formate

C7H8O4 — CID 57228001

IUPAC(3,5-dioxocyclohexyl) formate
SMILESO=COC1CC(=O)CC(=O)C1
InChIInChI=1S/C7H8O4/c8-4-11-7-2-5(9)1-6(10)3-7/h4,7H,1-3H2
InChIKeyPZBFXWRAJXVCPD-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.15
Rot. Bonds2

About (3,5-dioxocyclohexyl) formate

(3,5-dioxocyclohexyl) formate (PubChem CID 57228001) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (3,5-dioxocyclohexyl) formate.

Molecular Properties

Compound Name(3,5-dioxocyclohexyl) formate
PubChem CID57228001
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(3,5-dioxocyclohexyl) formate
SMILESO=COC1CC(=O)CC(=O)C1
InChIInChI=1S/C7H8O4/c8-4-11-7-2-5(9)1-6(10)3-7/h4,7H,1-3H2
InChIKeyPZBFXWRAJXVCPD-UHFFFAOYSA-N
XLogP-0.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dioxocyclohexyl) formate?
The IUPAC name of (3,5-dioxocyclohexyl) formate (CID 57228001) is (3,5-dioxocyclohexyl) formate.
What is the SMILES notation for (3,5-dioxocyclohexyl) formate?
The canonical SMILES for (3,5-dioxocyclohexyl) formate is O=COC1CC(=O)CC(=O)C1.
What is the InChIKey of (3,5-dioxocyclohexyl) formate?
The InChIKey is PZBFXWRAJXVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-4-11-7-2-5(9)1-6(10)3-7/h4,7H,1-3H2.
What are the key properties of (3,5-dioxocyclohexyl) formate?
(3,5-dioxocyclohexyl) formate has a molecular weight of 156.14 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxocyclohexyl) formate is sourced from PubChem (CID 57228001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).